(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-pyridin-3-yl-propanoyl]-methyl-amino]-3-(1H-indol-3-yl)propanoyl]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-chlorophenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-pyridin-3-yl-propanoyl]-methyl-amino]-3-(1H-indol-3-yl)propanoyl]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-(4-chlorophenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(3-pyridyl)propanoyl]-methyl-amino]-3-(1H-indol-3-yl)propanoyl]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-chlorophenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-(3-pyridinyl)propyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-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-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]-methylamino]-3-(1H-indol-3-yl)propanoyl]amino]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-(4-chlorophenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(3-pyridyl)propanoyl]-methyl-amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-(2-naphthyl)propionic acid Formula: C58H70ClN11O10S2 MolecularWeight: 1180.8271

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CS)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)N(C)C(=O)C(CC5=CN=CC=C5)NC(=O)C(CS)NC(=O)C(CC6=CC=C(C=C6)Cl)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)N(C)C(=O)[C@H](CC5=CN=CC=C5)NC(=O)[C@@H](CS)NC(=O)[C@H](CC6=CC=C(C=C6)Cl)N)O

InChI

InChI=1S/C58H70ClN11O10S2/c1-33(71)50(56(77)68-48(32-82)54(75)66-46(58(79)80)26-35-16-19-37-11-3-4-12-38(37)24-35)69-52(73)44(15-7-8-22-60)64-55(76)49(28-39-30-63-43-14-6-5-13-41(39)43)70(2)57(78)45(27-36-10-9-23-62-29-36)65-53(74)47(31-81)67-51(72)42(61)25-34-17-20-40(59)21-18-34/h3-6,9-14,16-21,23-24,29-30,33,42,44-50,63,71,81-82H,7-8,15,22,25-28,31-32,60-61H2,1-2H3,(H,64,76)(H,65,74)(H,66,75)(H,67,72)(H,68,77)(H,69,73)(H,79,80)/t33-,42+,44+,45+,46+,47-,48+,49-,50+/m1/s1