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| CAS No.: | 187602-11-5 |
|---|---|
| Name: | SOFIGATRAN |
| Molecular Structure: | |
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| Formula: | C24H44N4O4S |
| Molecular Weight: | 484.704 |
| Synonyms: | Sofigatran; |
| Density: | 1.118 g/cm3 |
| PSA: | 139.06000 |
| LogP: | 4.45610 |
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Specification
The Sofigatran is an organic compound with the formula C24H44N4O4S. The IUPAC name of this chemical is propyl N-[1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate. With the CAS registry number 187602-11-5, it is also named as 3-[(1-Methylethyl)thio]-N-(propoxycarbonyl)-D-valyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide.
Physical properties about Sofigatran are: (1)XLogP3-AA: 2.9; (2)H-Bond Donor: 3; (3)H-Bond Acceptor: 5; (4)Rotatable Bond Count: 11; (5)Tautomer Count: 4; (6)Exact Mass: 484.308327; (7)MonoIsotopic Mass: 484.308327; (8)Topological Polar Surface Area: 139; (9)Heavy Atom Count: 33; (10)Complexity: 665; (11)Defined Atom StereoCenter Count: 1; (12)Undefined Atom StereoCenter Count: 1; (13)Covalently-Bonded Unit Count: 1; (14)Feature 3D Acceptor Count: 3; (15)Feature 3D Donor Count: 3; (16)Feature 3D Cation Count: 1; (17)Feature 3D Hydrophobe Count: 3; (18)Feature 3D Ring Count: 2; (19)Effective Rotor Count: 16.2; (20)Conformer Sampling RMSD: 1.2; (21)CID Conformer Count: 99.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC2CCC(CC2)N)C(C)(C)SC(C)C
(2)Isomeric SMILES: CCCOC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NCC2CCC(CC2)N)C(C)(C)SC(C)C
(3)InChI: InChI=1S/C24H44N4O4S/c1-6-14-32-23(31)27-20(24(4,5)33-16(2)3)22(30)28-13-7-8-19(28)21(29)26-15-17-9-11-18(25)12-10-17/h16-20H,6-15,25H2,1-5H3,(H,26,29)(H,27,31)/t17?,18?,19-,20?/m0/s1
(4)InChIKey: MNMZVSQUWOILCZ-LWCMGDNJSA-N