methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate (Q27454275)

SCHEMBL2530506 (English)

19 October 2016

chemical formula

C₃₄H₄₀N₄O₈S

1 reference

SCHEMBL2530506 (English)

19 October 2016

canonical SMILES

CC(C)S(=O)(=O)C1=C(C=C(C=C1)NC(=O)OC)C2CCCN2C(=O)C(C3=CC(=C(C=C3)OC)OC)NC4=CC5=C(CCNC5=O)C=C4

1 reference

SCHEMBL2530506 (English)

19 October 2016

isomeric SMILES

CC(C)S(=O)(=O)C1=C(C=C(C=C1)NC(=O)OC)[C@H]2CCCN2C(=O)[C@@H](C3=CC(=C(C=C3)OC)OC)NC4=CC5=C(CCNC5=O)C=C4

1 reference

SCHEMBL2530506 (English)

InChI=1S/C34H40N4O8S/c1-20(2)47(42,43)30-13-11-24(37-34(41)46-5)19-26(30)27-7-6-16-38(27)33(40)31(22-9-12-28(44-3)29(17-22)45-4)36-23-10-8-21-14-15-35-32(39)25(21)18-23/h8-13,17-20,27,31,36H,6-7,14-16H2,1-5H3,(H,35,39)(H,37,41)/t27-,31-/m1/s1

19 October 2016

Identifiers

InChI

1 reference

SCHEMBL2530506 (English)

XGQHTIIEXCNFSG-DLFZDVPBSA-N

19 October 2016

InChIKey

1 reference

SCHEMBL2530506 (English)

19 October 2016

1 reference

Methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydro-7-isoquinolinyl)amino]acetyl}-2-pyrrolidinyl]-4-(isopropylsulfonyl)phenyl}carbamate (English)

19 October 2016

2 references