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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]succinic acid Formula: C49H70N12O20S MolecularWeight: 1179.2135

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C49H70N12O20S/c1-5-22(4)40(60-34(63)19-53-42(73)27(11-13-35(64)65)54-45(76)30(15-36(66)67)56-41(72)25(50)20-82)48(79)55-28(10-12-33(51)62)43(74)61-39(21(2)3)47(78)58-31(16-37(68)69)46(77)57-29(44(75)59-32(49(80)81)17-38(70)71)14-23-18-52-26-9-7-6-8-24(23)26/h6-9,18,21-22,25,27-32,39-40,52,82H,5,10-17,19-20,50H2,1-4H3,(H2,51,62)(H,53,73)(H,54,76)(H,55,79)(H,56,72)(H,57,77)(H,58,78)(H,59,75)(H,60,63)(H,61,74)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,80,81)/t22-,25-,27-,28-,29-,30-,31-,32-,39-,40-/m0/s1