2-[[(1S)-2-[[(2S)-1-[[(3R)-1,2-bis(oxidanylidene)-1-[[2-oxidanylidene-2-[[(1S)-2-oxidanyl-2-oxidanylidene-1-phenyl-ethyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-1-(1-oxidanylidenethian-4-yl)ethyl]carbamoyl]-4,5-bis(chloranyl)benzoic acid

Systemtic Name: 2-[[(1S)-2-[[(2S)-1-[[(3R)-1,2-bis(oxidanylidene)-1-[[2-oxidanylidene-2-[[(1S)-2-oxidanyl-2-oxidanylidene-1-phenyl-ethyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-1-(1-oxidanylidenethian-4-yl)ethyl]carbamoyl]-4,5-bis(chloranyl)benzoic acid Openeye Name: 4,5-dichloro-2-[[(1S)-2-[[(1S)-1-[[(1R)-1-[2-[[2-[[(1S)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-1-(1-oxothian-4-yl)ethyl]carbamoyl]benzoic acid CAS Name: 4,5-dichloro-2-[[[(1S)-2-[[(2S)-1-[[(3R)-1-[[2-[[(1S)-2-hydroxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxo-1-(1-oxo-4-thianyl)ethyl]amino]-oxomethyl]benzoic acid IUPAC Name: 4,5-dichloro-2-[[(1S)-2-[[(2S)-1-[[(3R)-1-[[2-[[(1S)-2-hydroxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxo-1-(1-oxothian-4-yl)ethyl]carbamoyl]benzoic acid Traditional Name: 4,5-dichloro-2-[[(1S)-2-[[(1S)-1-[[(1R)-1-[2-[[2-[[(1S)-2-hydroxy-2-keto-1-phenyl-ethyl]amino]-2-keto-ethyl]amino]-2-keto-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-(1-ketothian-4-yl)ethyl]carbamoyl]benzoic acid Formula: C37H45Cl2N5O11S MolecularWeight: 838.7511

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C2CCS(=O)CC2)NC(=O)C3=CC(=C(C=C3C(=O)O)Cl)Cl

Isomeric SMILES

CCC[C@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCS(=O)CC2)NC(=O)C3=CC(=C(C=C3C(=O)O)Cl)Cl

InChI

InChI=1S/C37H45Cl2N5O11S/c1-4-8-26(31(46)35(50)40-18-28(45)43-30(37(53)54)20-9-6-5-7-10-20)41-33(48)27(15-19(2)3)42-34(49)29(21-11-13-56(55)14-12-21)44-32(47)22-16-24(38)25(39)17-23(22)36(51)52/h5-7,9-10,16-17,19,21,26-27,29-30H,4,8,11-15,18H2,1-3H3,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,47)(H,51,52)(H,53,54)/t21?,26-,27+,29+,30+,56?/m1/s1