ssr-240612 free base hydrochloride

CAS: 464930-42-5

Formula: C42H53ClN4O7S

SMILES: Cl[H].COC1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N[C@H](CC(=O)N[C@H](CC1=CC=C(CN2[C@@H](C)CCC[C@H]2C)C=C1)C(=O)N(C)C(C)C)C1=CC=C2OCOC2=C1

IUPAC: (2R)-2-[(3R)-3-(2H-1,3-benzodioxol-5-yl)-3-(6-methoxynaphthalene-2-sulfonamido)propanamido]-3-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}phenyl)-N-methyl-N-(propan-2-yl)propanamide hydrochloride

InChI: InChI=1S/C42H52N4O7S.ClH/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36;/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47);1H/t28-,29+,37-,38-;/m1./s1

Composition: C (63.58%), H (6.73%), Cl (4.47%), N (7.06%), O (14.12%), S (4.04%)

Molar Mass: 793.42

Atom Count: 108

Heavy Atom Count: 55