(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-5-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentanoic acid

Systemtic Name: (4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-5-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentanoic acid Openeye Name: (4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-5-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-5-keto-valeric acid Formula: C45H68N10O16S2 MolecularWeight: 1069.20882

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N

InChI

InChI=1S/C45H68N10O16S2/c1-7-20(4)34(42(67)48-27(12-13-31(58)59)38(63)51-30(18-73)45(70)71)53-40(65)28(14-23-16-47-26-11-9-8-10-24(23)26)49-39(64)29(15-32(60)61)50-43(68)35(21(5)56)55-44(69)36(22(6)57)54-41(66)33(19(2)3)52-37(62)25(46)17-72/h8-11,16,19-22,25,27-30,33-36,47,56-57,72-73H,7,12-15,17-18,46H2,1-6H3,(H,48,67)(H,49,64)(H,50,68)(H,51,63)(H,52,62)(H,53,65)(H,54,66)(H,55,69)(H,58,59)(H,60,61)(H,70,71)/t20-,21+,22+,25-,27-,28-,29-,30-,33-,34-,35-,36-/m0/s1