(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-4-[2-[[(1S,2R)-1-[[2-[[2-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]sulfanyl-butanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]-methylamino]-1-oxo-3-phenylpropyl]amino]-4-[[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]thio]butanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-[2-[[(2S,3R)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylbutanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-4-[[2-[[(1S,2R)-1-[[2-[[2-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]thio]butyric acid Formula: C57H79N13O15S2 MolecularWeight: 1250.44526

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NCC(=O)NCC(=O)NC(CS)C(=O)N)NC(=O)CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N)NC(=O)CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O

InChI

InChI=1S/C57H79N13O15S2/c1-31(71)48(55(82)63-27-45(74)62-28-46(75)64-43(29-86)50(60)77)68-47(76)30-87-22-20-41(57(84)85)66-54(81)44(24-33-11-5-4-6-12-33)70(3)56(83)49(32(2)72)69-52(79)40(15-9-10-21-58)65-53(80)42(25-35-26-61-39-14-8-7-13-37(35)39)67-51(78)38(59)23-34-16-18-36(73)19-17-34/h4-8,11-14,16-19,26,31-32,38,40-44,48-49,61,71-73,86H,9-10,15,20-25,27-30,58-59H2,1-3H3,(H2,60,77)(H,62,74)(H,63,82)(H,64,75)(H,65,80)(H,66,81)(H,67,78)(H,68,76)(H,69,79)(H,84,85)/t31-,32-,38+,40+,41+,42-,43+,44+,48+,49+/m1/s1