(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-1,4-dioxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-keto-pentanoyl]amino]-4-keto-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]succinic acid Formula: C50H78N12O19S MolecularWeight: 1183.28832

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCSC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CO)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CO)N

InChI

InChI=1S/C50H78N12O19S/c1-7-24(4)39(61-41(71)27(51)22-63)48(78)56-30(17-18-82-6)44(74)57-31(19-26-11-9-8-10-12-26)46(76)62-40(25(5)64)49(79)60-38(23(2)3)47(77)55-28(13-15-34(52)65)42(72)58-32(20-35(53)66)45(75)54-29(14-16-36(67)68)43(73)59-33(50(80)81)21-37(69)70/h8-12,23-25,27-33,38-40,63-64H,7,13-22,51H2,1-6H3,(H2,52,65)(H2,53,66)(H,54,75)(H,55,77)(H,56,78)(H,57,74)(H,58,72)(H,59,73)(H,60,79)(H,61,71)(H,62,76)(H,67,68)(H,69,70)(H,80,81)/t24-,25+,27-,28-,29-,30-,31-,32-,33-,38-,39-,40-/m0/s1