Tirzepatide | CAS No. 2023788-19-2

Tirzepatide

Basic Information

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CAS Number

2023788-19-2

Molecular Formula

C225H348N48O68

Molecular Weight

4813.45 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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O=C([C@@H]1CCCN1C([C@H](C)NC(CNC([C@H](CO)NC([C@H](CO)NC([C@@H]1CCCN1C(CNC(CNC([C@H](C)NC([C@H]([C@@H](C)CC)NC([C@H](CC(C)C)NC([C@H](CC1=CNC2C=CC=CC1=2)NC([C@H](CCC(N)=O)NC([C@H](C(C)C)NC([C@H](CC1C=CC=CC=1)NC([C@H](C)NC([C@H](CCCCN)NC([C@H](CCC(N)=O)NC([C@H](C)NC([C@H]([C@@H](C)CC)NC([C@H](CCCCNC(CCCCCCCCCCCCCCCCCCC(N[C@H](C(=O)O)CCC(NCCOCCOCC(NCCOCCOCC(=O)O)=O)=O)=O)=O)NC([C@H](CC(=O)O)NC([C@H](CC(C)C)NC(C(C)(C)NC([C@H]([C@@H](C)CC)NC([C@H](CO)NC([C@H](CC1C=CC(=CC=1)O)NC([C@H](CC(=O)O)NC([C@H](CO)NC([C@H]([C@@H](C)O)NC([C@H](CC1C=CC=CC=1)NC([C@H]([C@@H](C)O)NC(CNC([C@H](CCC(=O)O)NC(C(C)(C)NC([C@H](CC1C=CC(=CC=1)O)N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)N1CCC[C@H]1C(N1CCC[C@H]1C(N[C@H](C(N)=O)CO)=O)=O

InChI

1S/C225H348N48O68/c1-23-126(10)183(214(327)242-131(15)190(303)244-148(80-84-168(228)283)196(309)245-145(64-50-52-88-226)195(308)240-130(14)191(304)248-154(105-135-58-42-40-43-59-135)205(318)263-182(125(8)9)212(325)247-149(81-85-169(229)284)197(310)251-156(108-139-111-234-144-63-49-48-62-142(139)144)201(314)249-151(102-123(4)5)204(317)265-184(127(11)24-2)213(326)241-129(13)189(302)236-112-173(288)235-115-177(292)270-92-54-66-164(270)210(323)258-161(118-276)208(321)256-160(117-275)194(307)238-113-174(289)239-132(16)218(331)272-94-56-68-166(272)220(333)273-95-57-69-167(273)219(332)271-93-55-67-165(271)211(324)255-159(116-274)188(230)301)264-198(311)146(65-51-53-89-231-170(285)70-46-38-36-34-32-30-28-26-27-29-31-33-35-37-39-47-71-172(287)243-150(221(334)335)82-86-171(286)232-90-96-338-98-100-340-121-176(291)233-91-97-339-99-101-341-122-181(299)300)246-202(315)157(109-179(295)296)252-199(312)152(103-124(6)7)261-223(337)225(21,22)269-217(330)185(128(12)25-3)266-209(322)163(120-278)257-200(313)153(107-138-74-78-141(282)79-75-138)250-203(316)158(110-180(297)298)253-207(320)162(119-277)259-216(329)187(134(18)280)267-206(319)155(106-136-60-44-41-45-61-136)254-215(328)186(133(17)279)262-175(290)114-237-193(306)147(83-87-178(293)294)260-222(336)224(19,20)268-192(305)143(227)104-137-72-76-140(281)77-73-137/h40-45,48-49,58-63,72-79,111,123-134,143,145-167,182-187,234,274-282H,23-39,46-47,50-57,64-71,80-110,112-122,226-227H2,1-22H3,(H2,228,283)(H2,229,284)(H2,230,301)(H,231,285)(H,232,286)(H,233,291)(H,235,288)(H,236,302)(H,237,306)(H,238,307)(H,239,289)(H,240,308)(H,241,326)(H,242,327)(H,243,287)(H,244,303)(H,245,309)(H,246,315)(H,247,325)(H,248,304)(H,249,314)(H,250,316)(H,251,310)(H,252,312)(H,253,320)(H,254,328)(H,255,324)(H,256,321)(H,257,313)(H,258,323)(H,259,329)(H,260,336)(H,261,337)(H,262,290)(H,263,318)(H,264,311)(H,265,317)(H,266,322)(H,267,319)(H,268,305)(H,269,330)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,334,335)/t126-,127-,128-,129-,130-,131-,132-,133+,134+,143-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,182-,183-,184-,185-,186-,187-/m0/s1

InChIKey

AAPYRSPHYSKGIS-MCNPHUAVSA-N

LogP

-12.09750000000032

Topological Polar Surface Area

1789.6299999999976 Å²

Hydrogen Bond Donor/Acceptor

63 / 116

Complexity

11700

Synonyms & References

English

Tirzepatide (LY3298176)
P1206
CID 156588324
(3S,9S,12S,15S,18S,21S,24S,27S,30S,36S,39S,42S,45S,48S,51S,54S,81S)-54-((7S,10S,13S,16S,19S,22S,25S,28S)-16-((1H-indol-3-yl)methyl)-19-(3-amino-3-oxopropyl)-25-benzyl-10-((S)-sec-butyl)-1-(((S)-2-((S)-3-((S)-2-(2-((S)-2-(((S)-2-((S)-2-((S)-2-((S)-3-hydrazinyl-4-hydroxy-2-oxobutanoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)amino)propanamido)acetamido)-3-hydroxypropanamido)-4-hydroxy-2-oxobutanoyl)pyrrolidin-1-yl)amino)-13-isobutyl-22-isopropyl-7,28-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27-nonaazatriacontan-30-oyl)-3-(3-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-methyl-2-oxobutanoyl)-51-(3-amino-3-oxopropyl)-42-(4-aminobutyl)-12-benzyl-30,45-di((S)-sec-butyl)-21,39-bis(carboxymethyl)-24-(4-hydroxybenzyl)-9,15-bis((R)-1-hydroxyethyl)-18,27-bis(hydroxymethyl)-36-isobutyl-33,33,48-trimethyl-7,10,13,16,19,22,25,28,31,34,35,40,43,46,49,50,60,69,78,83-icosaoxo-62,65,71,74-tetraoxa-4,5,8,11,14,17,20,23,26,29,32,37,38,41,44,47,52,53,59,68,77,82-docosaazahenhectane-1,81,101-tricarboxylic acid