(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]ethanoylamino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (2S)-4-azanyl-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]ethanoylamino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoic acid CAS Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-oxobutanoic acid IUPAC Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid Traditional Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]acetyl]amino]hexanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butyric acid Formula: C45H79N15O14S3 MolecularWeight: 1150.39586

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCSC)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)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCSC)N)O

InChI

InChI=1S/C45H79N15O14S3/c1-23(61)35(43(71)57-31(45(73)74)18-33(49)63)60-42(70)32(21-75)58-44(72)36(24(2)62)59-40(68)28(10-6-8-14-47)54-41(69)30(17-25-19-50-22-52-25)56-39(67)29(12-16-77-4)55-38(66)27(9-5-7-13-46)53-34(64)20-51-37(65)26(48)11-15-76-3/h19,22-24,26-32,35-36,61-62,75H,5-18,20-21,46-48H2,1-4H3,(H2,49,63)(H,50,52)(H,51,65)(H,53,64)(H,54,69)(H,55,66)(H,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,70)(H,73,74)/t23-,24-,26+,27+,28+,29+,30+,31+,32+,35+,36+/m1/s1