(3S)-3-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-2-hydroxy-2-oxo-1-[(4-sulfooxyphenyl)methyl]ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-4-[[(2S)-1-hydroxy-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(2S)-1-hydroxy-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-sulfoxyphenyl)propanoyl]amino]-3-(4-sulfoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfoxyphenyl)propanoyl]amino]-4-[[(1S)-2-hydroxy-2-keto-1-(4-sulfoxybenzyl)ethyl]amino]-4-keto-butyric acid Formula: C44H49N7O26S4 MolecularWeight: 1220.15116

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)NCC(=O)NCC(=O)NC(CC3=CC=C(C=C3)OS(=O)(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=C(C=C4)OS(=O)(=O)O)C(=O)O)N)OS(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC3=CC=C(C=C3)OS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)OS(=O)(=O)O)C(=O)O)N)OS(=O)(=O)O

InChI

InChI=1S/C44H49N7O26S4/c45-32(17-24-1-9-28(10-2-24)74-78(62,63)64)40(56)49-33(18-25-3-11-29(12-4-25)75-79(65,66)67)41(57)47-22-37(52)46-23-38(53)48-34(19-26-5-13-30(14-6-26)76-80(68,69)70)42(58)50-35(21-39(54)55)43(59)51-36(44(60)61)20-27-7-15-31(16-8-27)77-81(71,72)73/h1-16,32-36H,17-23,45H2,(H,46,52)(H,47,57)(H,48,53)(H,49,56)(H,50,58)(H,51,59)(H,54,55)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/t32-,33-,34-,35-,36-/m0/s1