[Synonyms]
Atrasentan
Arasentan
Xinlay
Atrasentan [INN]
ABT-627
ABT 627
NSC720763
LS-184352
A-147627
(+)-A 127722
[Structure]
![Atrasentan,Arasentan,Xinlay,Atrasentan [INN],ABT-627 ,ABT 627 ,NSC7207](/file/upload/dataimg/16/159594.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: (2R,3R,4S)-4-(1,
3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)
pyrrolidine-3-carboxylic acid
Canonical SMILES: CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
Isomeric SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C
(C=C3)OCO4
InChI: InChI=1/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-
25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,
23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1/f/h33H
Atrasentan
Arasentan
Xinlay
Atrasentan [INN]
ABT-627
ABT 627
NSC720763
LS-184352
A-147627
(+)-A 127722
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 510.62182 [g/mol] |
| Molecular Formula | C29H38N2O6 |
| XLogP | 4.5 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 7 |
| Rotatable Bond Count | 12 |
| Exact Mass | 510.272987 |
| MonoIsotopic Mass | 510.272987 |
| Topological Polar Surface Area | 88.5 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 734 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 3 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: (2R,3R,4S)-4-(1,
3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)
pyrrolidine-3-carboxylic acid
Canonical SMILES: CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
Isomeric SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C
(C=C3)OCO4
InChI: InChI=1/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-
25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,
23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1/f/h33H
