(2S)-2-[[2-butan-2-yl-4-[[4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-5-methyl-1-phenyl-heptan-2-yl]disulfanyl]-5-phenyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[2-butan-2-yl-4-[[4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-5-methyl-1-phenyl-heptan-2-yl]disulfanyl]-5-phenyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[4-[[1-benzyl-3-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-methyl-hexyl]disulfanyl]-5-phenyl-2-sec-butyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[2-butan-2-yl-4-[[4-[[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-oxomethyl]-5-methyl-1-phenylheptan-2-yl]disulfanyl]-1-oxo-5-phenylpentyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[2-butan-2-yl-4-[[4-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5-methyl-1-phenylheptan-2-yl]disulfanyl]-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[4-[[1-benzyl-3-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-4-methyl-hexyl]disulfanyl]-5-phenyl-2-sec-butyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C48H60N2O8S2 MolecularWeight: 857.1286

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(CC(CC1=CC=CC=C1)SSC(CC2=CC=CC=C2)CC(C(C)CC)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O

Isomeric SMILES

CCC(C)C(CC(CC1=CC=CC=C1)SSC(CC2=CC=CC=C2)CC(C(C)CC)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O

InChI

InChI=1S/C48H60N2O8S2/c1-5-31(3)41(45(53)49-43(47(55)56)27-35-17-21-37(51)22-18-35)29-39(25-33-13-9-7-10-14-33)59-60-40(26-34-15-11-8-12-16-34)30-42(32(4)6-2)46(54)50-44(48(57)58)28-36-19-23-38(52)24-20-36/h7-24,31-32,39-44,51-52H,5-6,25-30H2,1-4H3,(H,49,53)(H,50,54)(H,55,56)(H,57,58)/t31?,32?,39?,40?,41?,42?,43-,44-/m0/s1