(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-methylphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methyl-amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-naphthalen-2-yl-propanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-methylphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methyl-amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-naphthalen-2-yl-propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(p-tolyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methyl-amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(2-naphthyl)propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-methylphenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]-methylamino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(2-naphthalenyl)propanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-naphthalen-2-ylpropanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(p-tolyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methyl-amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-(2-naphthyl)propionic acid Formula: C60H74N10O11S2 MolecularWeight: 1175.41996

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC(C(=O)NC(CS)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N(C)C(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CC5=CC6=CC=CC=C6C=C5)C(=O)O)N

Isomeric SMILES

CC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CS)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC5=CC6=CC=CC=C6C=C5)C(=O)O)N

InChI

InChI=1S/C60H74N10O11S2/c1-34-15-17-36(18-16-34)27-44(62)53(73)67-49(32-82)55(75)64-46(28-37-20-23-42(72)24-21-37)54(74)65-47(30-41-31-63-45-13-7-6-12-43(41)45)59(79)70(3)51(14-8-9-25-61)57(77)69-52(35(2)71)58(78)68-50(33-83)56(76)66-48(60(80)81)29-38-19-22-39-10-4-5-11-40(39)26-38/h4-7,10-13,15-24,26,31,35,44,46-52,63,71-72,82-83H,8-9,14,25,27-30,32-33,61-62H2,1-3H3,(H,64,75)(H,65,74)(H,66,76)(H,67,73)(H,68,78)(H,69,77)(H,80,81)/t35-,44+,46+,47-,48+,49-,50+,51+,52+/m1/s1