(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-naphthalen-1-yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-naphthalen-1-yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1-naphthalenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butyric acid Formula: C53H68N10O11S2 MolecularWeight: 1085.29742

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC4=CC=CC=C43)NC(=O)C(CS)NC(=O)C(CC5=CC=CC=C5)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](CS)NC(=O)[C@@H](CC5=CC=CC=C5)N)O

InChI

InChI=1S/C53H68N10O11S2/c1-29(64)44(52(72)61-43(28-76)51(71)63-45(30(2)65)53(73)74)62-47(67)39(21-10-11-22-54)57-48(68)41(25-34-26-56-38-20-9-8-19-36(34)38)58-49(69)40(24-33-17-12-16-32-15-6-7-18-35(32)33)59-50(70)42(27-75)60-46(66)37(55)23-31-13-4-3-5-14-31/h3-9,12-20,26,29-30,37,39-45,56,64-65,75-76H,10-11,21-25,27-28,54-55H2,1-2H3,(H,57,68)(H,58,69)(H,59,70)(H,60,66)(H,61,72)(H,62,67)(H,63,71)(H,73,74)/t29-,30-,37-,39+,40+,41-,42+,43+,44+,45+/m1/s1