2-[(4R,7S,10S,13R)-4-aminocarbonyl-6,9,12-tris(oxidanylidene)-13-(2-phenylethanoylamino)-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradec-10-yl]ethanoic acid

Systemtic Name: 2-[(4R,7S,10S,13R)-4-aminocarbonyl-6,9,12-tris(oxidanylidene)-13-(2-phenylethanoylamino)-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradec-10-yl]ethanoic acid Openeye Name: 2-[(4R,7S,10S,13R)-7-benzyl-4-carbamoyl-6,9,12-trioxo-13-[(2-phenylacetyl)amino]-1,2-dithia-5,8,11-triazacyclotetradec-10-yl]acetic acid CAS Name: 2-[(4R,7S,10S,13R)-4-carbamoyl-6,9,12-trioxo-13-[(1-oxo-2-phenylethyl)amino]-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradec-10-yl]acetic acid IUPAC Name: 2-[(4R,7S,10S,13R)-7-benzyl-4-carbamoyl-6,9,12-trioxo-13-[(2-phenylacetyl)amino]-1,2-dithia-5,8,11-triazacyclotetradec-10-yl]acetic acid Traditional Name: 2-[(4R,7S,10S,13R)-7-benzyl-4-carbamoyl-6,9,12-triketo-13-[(2-phenylacetyl)amino]-1,2-dithia-5,8,11-triazacyclotetradec-10-yl]acetic acid Formula: C27H31N5O7S2 MolecularWeight: 601.69434

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)N)CC2=CC=CC=C2)CC(=O)O)NC(=O)CC3=CC=CC=C3

Isomeric SMILES

C1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N)CC2=CC=CC=C2)CC(=O)O)NC(=O)CC3=CC=CC=C3

InChI

InChI=1S/C27H31N5O7S2/c28-24(36)20-14-40-41-15-21(29-22(33)12-17-9-5-2-6-10-17)27(39)31-19(13-23(34)35)26(38)30-18(25(37)32-20)11-16-7-3-1-4-8-16/h1-10,18-21H,11-15H2,(H2,28,36)(H,29,33)(H,30,38)(H,31,39)(H,32,37)(H,34,35)/t18-,19-,20-,21-/m0/s1