(4S,7S,13S)-13-[[(2S)-2-azanyl-3-(4-methoxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-tris(oxidanylidene)-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

Systemtic Name: (4S,7S,13S)-13-[[(2S)-2-azanyl-3-(4-methoxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-tris(oxidanylidene)-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid Openeye Name: (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid CAS Name: (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid IUPAC Name: (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid Traditional Name: (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-triketo-3,3,14,14-tetramethyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid Formula: C31H41N5O7S2 MolecularWeight: 659.81654

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)OC)N)C

Isomeric SMILES

CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)N)C

InChI

InChI=1S/C31H41N5O7S2/c1-30(2)24(35-26(38)21(32)15-19-11-13-20(43-5)14-12-19)28(40)33-17-23(37)34-22(16-18-9-7-6-8-10-18)27(39)36-25(29(41)42)31(3,4)45-44-30/h6-14,21-22,24-25H,15-17,32H2,1-5H3,(H,33,40)(H,34,37)(H,35,38)(H,36,39)(H,41,42)/t21-,22-,24-,25-/m0/s1