(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(2S)-2-[[(1S)-3-hydroxy-1-[[(1S)-2-[[(1S)-1-(hydroxymethyl)-2-[[(1S)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]pyrrolidin-1-yl]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-5-[(2S)-2-[[[(2S)-4-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2S)-2-[[(2S)-4-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(2S)-2-[[(1S)-3-hydroxy-1-[[(1S)-1-(4-hydroxybenzyl)-2-[[(1S)-2-[[(1S)-1-(4-hydroxybenzyl)-2-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]carbamoyl]-3-keto-propyl]carbamoyl]pyrrolidino]-5-keto-valeric acid Formula: C56H74N10O18S2 MolecularWeight: 1239.37296

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CO)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C56H74N10O18S2/c1-3-29(2)46(65-47(74)35(57)27-85)54(81)62-39(22-30-8-5-4-6-9-30)48(75)58-36(19-20-44(70)71)55(82)66-21-7-10-43(66)53(80)61-40(25-45(72)73)51(78)59-37(23-31-11-15-33(68)16-12-31)49(76)63-41(26-67)52(79)60-38(24-32-13-17-34(69)18-14-32)50(77)64-42(28-86)56(83)84/h4-6,8-9,11-18,29,35-43,46,67-69,85-86H,3,7,10,19-28,57H2,1-2H3,(H,58,75)(H,59,78)(H,60,79)(H,61,80)(H,62,81)(H,63,76)(H,64,77)(H,65,74)(H,70,71)(H,72,73)(H,83,84)/t29-,35-,36-,37-,38-,39-,40-,41-,42-,43-,46-/m0/s1