(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-6-azanyl-2-[[(2R)-2-azanyl-3-ethanoylsulfanyl-propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-6-azanyl-2-[[(2R)-2-azanyl-3-ethanoylsulfanyl-propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-acetylsulfanyl-2-amino-propanoyl]amino]-6-amino-hexanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetylthio)-2-amino-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-4-amino-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-acetylsulfanyl-2-aminopropanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetylthio)-2-amino-propanoyl]amino]-6-amino-hexanoyl]amino]-4-amino-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propionic acid Formula: C73H100N16O18S2 MolecularWeight: 1553.8015

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CSC(=O)C)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSC(=O)C)N)O

InChI

InChI=1S/C73H100N16O18S2/c1-40(91)60(71(104)85-54(33-45-23-11-6-12-24-45)69(102)89-61(41(2)92)72(105)86-57(37-90)70(103)87-58(38-108)73(106)107)88-64(97)51(28-16-18-30-75)80-67(100)55(34-46-36-78-49-26-14-13-25-47(46)49)83-66(99)53(32-44-21-9-5-10-22-44)81-65(98)52(31-43-19-7-4-8-20-43)82-68(101)56(35-59(77)94)84-63(96)50(27-15-17-29-74)79-62(95)48(76)39-109-42(3)93/h4-14,19-26,36,40-41,48,50-58,60-61,78,90-92,108H,15-18,27-35,37-39,74-76H2,1-3H3,(H2,77,94)(H,79,95)(H,80,100)(H,81,98)(H,82,101)(H,83,99)(H,84,96)(H,85,104)(H,86,105)(H,87,103)(H,88,97)(H,89,102)(H,106,107)/t40-,41-,48+,50+,51+,52+,53+,54+,55+,56+,57+,58+,60+,61+/m1/s1