L-alpha-Aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-O-sulfo-L-tyrosyl-L-leucyl-L-glutamine

Basic Information

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CAS Number

109528-50-9

Molecular Formula

C64H90N12O27S

Molecular Weight

1491.55 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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CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)N

InChI

InChI=1S/C64H90N12O27S/c1-5-33(4)53(75-58(92)41(21-26-51(84)85)68-55(89)38(18-23-48(78)79)69-60(94)44(29-34-10-7-6-8-11-34)72-54(88)37(65)31-52(86)87)63(97)76-27-9-12-46(76)62(96)70-40(20-25-50(82)83)56(90)67-39(19-24-49(80)81)57(91)74-45(30-35-13-15-36(16-14-35)103-104(100,101)102)61(95)73-43(28-32(2)3)59(93)71-42(64(98)99)17-22-47(66)77/h6-8,10-11,13-16,32-33,37-46,53H,5,9,12,17-31,65H2,1-4H3,(H2,66,77)(H,67,90)(H,68,89)(H,69,94)(H,70,96)(H,71,93)(H,72,88)(H,73,95)(H,74,91)(H,75,92)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,98,99)(H,100,101,102)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,53-/m0/s1

InChIKey

DRTFLFZDIZEZKV-JXKVUTFHSA-N

LogP

-3.2889000000000186

Topological Polar Surface Area

638.7199999999999 Å²

Hydrogen Bond Donor/Acceptor

20 / 39

Complexity

3170

Synonyms & References

English

5-Amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
alpha-Aspartylphenylalanyl-alpha-glutamyl-alpha-glutamylisoleucylprolyl-alpha-glutamyl-alpha-glutamyl-O-sulfotyrosylleucylglutamine
DTXSID00583166
109528-50-9
L-Glutamine, L-a-aspartyl-L-phenylalanyl-L-a-glutamyl-L-a-glutamyl-L-isoleucyl-L-prolyl-L-a-glutamyl-L-a-glutamyl-O-sulfo-L-tyrosyl-L-leucyl-
Hirudin (55-65) (sulfated)
L-Glutamine, L-a-aspartyl-L-phenylalanyl-L-a-glutamyl-L-a-glutamyl-L-isoleucyl-L-prolyl-L-a-gl...
L-Glutamine, L-a-aspartyl-L-phenylalanyl-L-a-glutamyl-L-a-glutamyl-L-isoleucyl-L-prolyl-L-a-glutamyl-L-a-glutamyl-O-sulfo-L-t
[tyr(so3h)63]-hirudin fragment 55-65
ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYR[SO3H]-LEU-GLN
H-ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYR(SO3H)-LEU-GLN-OH
HIRUDIN [TYR(SO3H)63]-FRAGMENT 55-65