(3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotrico sane-23-carboxylic acid acetate (1:1)

Basic Information

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CAS Number

1607799-13-2

Molecular Formula

C52H72N14O12

Molecular Weight

1085.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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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CC(=O)O.CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc1[nH]cnc1)Cc1ccccc1)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)C

InChI

InChI=1S/C50H68N14O10.C2H4O2/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32;1-2(3)4/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55);1H3,(H,3,4)/t35-,36-,37-,38+,39-,40-,41-;/m0./s1

InChIKey

MAYUSRUHXFWITM-GBRHMYBBSA-N

LogP

-0.34843000000001556

Topological Polar Surface Area

413.7699999999999 Å²

Hydrogen Bond Donor/Acceptor

16 / 26

Complexity

1980

Synonyms & References

English

Bremelanotide (Acetate)
PT-141 Acetate
Bremelanotide Acetate
PT141 acetate
Vyleesi
Vyleesi (TN)
Bremelanotide acetate (USAN)
Bremelanotide acetate [USAN]
PV2WI7495P
D11629
691P063

MDL Number

MFCD29472571

FAQ

What are the physical and chemical properties of (3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid acetate (1:1) (CAS: 1607799-13-2)?

The compound has a molecular weight of approximately 1234.4 g/mol. It appears as a crystalline solid at room temperature. Solubility data is limited, but it is likely to be soluble in polar organic solvents. The compound is moderately reactive due to its multiple functional groups, including amide, carbamate, and imidazole rings.

How is (3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid acetate (1:1) (CAS: 1607799-13-2) typically synthesized?

The compound is typically synthesized via multi-step reactions involving coupling of indole, amine, and carbamate precursors. Key steps include condensation reactions, amidation, and cyclization. Commonly used catalysts include organometallic reagents and solid-phase synthesis techniques.

What industries use (3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid acetate (1:1) (CAS: 1607799-13-2)?

This compound is primarily used in the pharmaceutical industry for its potential as a bioactive molecule. It may also find applications in the development of sensors and materials for their unique functional groups and molecular structure.

What precautions should be taken when handling (3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid acetate (1:1) (CAS: 1607799-13-2)?

Handle the compound in a well-ventilated fume hood. Use appropriate personal protective equipment (PPE) such as gloves and lab coat. Spills should be cleaned up immediately using appropriate absorbent materials. Refer to the Safety Data Sheet (SDS) for detailed handling and disposal information.