2-[[2-[[2-[(2-azanyl-5-oxidanylidene-5-phenylmethoxy-pentanoyl)amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]-phenylmethoxycarbonyl-amino]-2-[(4-methoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethyl)hexanoic acid

Systemtic Name: 2-[[2-[[2-[(2-azanyl-5-oxidanylidene-5-phenylmethoxy-pentanoyl)amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]-phenylmethoxycarbonyl-amino]-2-[(4-methoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethyl)hexanoic acid Openeye Name: 2-[[2-[[2-[(2-amino-5-benzyloxy-5-oxo-pentanoyl)amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]-benzyloxycarbonyl-amino]-3-benzyl-6-(tert-butoxycarbonylamino)-2-[(4-methoxyphenyl)methyl]hexanoic acid CAS Name: 2-[[2-[[2-[(2-amino-1,5-dioxo-5-phenylmethoxypentyl)amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]-phenylmethoxycarbonylamino]-2-[(4-methoxyphenyl)methyl]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-(phenylmethyl)hexanoic acid IUPAC Name: 2-[[2-[[2-[(2-amino-5-oxo-5-phenylmethoxypentanoyl)amino]-4-hydroxy-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]-phenylmethoxycarbonylamino]-3-benzyl-2-[(4-methoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid Traditional Name: 2-[[2-[[2-[(2-amino-5-benzoxy-5-keto-pentanoyl)amino]-4-hydroxy-4-keto-butanoyl]amino]-3-mercapto-propanoyl]-carbobenzoxy-amino]-3-benzyl-6-(tert-butoxycarbonylamino)-2-p-anisyl-hexanoic acid Formula: C53H65N5O14S MolecularWeight: 1028.1733

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCCC(CC1=CC=CC=C1)C(CC2=CC=C(C=C2)OC)(C(=O)O)N(C(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)OCC3=CC=CC=C3)N)C(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)OC(=O)NCCCC(CC1=CC=CC=C1)C(CC2=CC=C(C=C2)OC)(C(=O)O)N(C(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)OCC3=CC=CC=C3)N)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C53H65N5O14S/c1-52(2,3)72-50(67)55-28-14-21-39(29-35-15-8-5-9-16-35)53(49(65)66,31-36-22-24-40(69-4)25-23-36)58(51(68)71-33-38-19-12-7-13-20-38)48(64)43(34-73)57-47(63)42(30-44(59)60)56-46(62)41(54)26-27-45(61)70-32-37-17-10-6-11-18-37/h5-13,15-20,22-25,39,41-43,73H,14,21,26-34,54H2,1-4H3,(H,55,67)(H,56,62)(H,57,63)(H,59,60)(H,65,66)