(4S)-5-[[(2S)-5-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-4-azanyl-1,4-bis(oxidanylidene)-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-[[(2S)-5-azanyl-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2S)-5-azanyl-1-[[(2S)-6-azanyl-1-[[(2S)-4-azanyl-1,4-bis(oxidanylidene)-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-[[(2S)-5-azanyl-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-4-oxo-butyl]amino]-4-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-keto-propyl]carbamoyl]pentyl]carbamoyl]-4-keto-butyl]amino]-4-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-5-keto-pentanoyl]amino]-5-keto-valeric acid Formula: C46H72N14O18S2 MolecularWeight: 1173.27688

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CS)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C46H72N14O18S2/c1-21(61)37(60-44(75)29(57-38(69)24(48)19-79)16-22-5-7-23(62)8-6-22)45(76)52-18-35(66)53-26(9-12-32(49)63)40(71)56-28(11-14-36(67)68)42(73)55-27(10-13-33(50)64)41(72)54-25(4-2-3-15-47)39(70)58-30(17-34(51)65)43(74)59-31(20-80)46(77)78/h5-8,21,24-31,37,61-62,79-80H,2-4,9-20,47-48H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H,52,76)(H,53,66)(H,54,72)(H,55,73)(H,56,71)(H,57,69)(H,58,70)(H,59,74)(H,60,75)(H,67,68)(H,77,78)/t21-,24+,25+,26+,27+,28+,29+,30+,31+,37+/m1/s1