(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C31H39F3N2O5 — CID 140858423

About (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858423) has the molecular formula C31H39F3N2O5 and a molecular weight of 576.66 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858423
• Molecular Formula: C31H39F3N2O5
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.28
• IUPAC Name: (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)OC)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
• InChI: InChI=1S/C31H39F3N2O5/c1-30(2,41-4)24-25(35-18-21-15-16-22(31(32,33)34)17-23(21)40-3)26(19-11-7-5-8-12-19)36(27(24)29(38)39)28(37)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24-27,35H,6,9-10,13-14,18H2,1-4H3,(H,38,39)/t24-,25-,26-,27-/m0/s1
• InChIKey: NEWOMTMNKOJMNY-FWEHEUNISA-N
• XLogP: 5.83
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858423) is (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)OC)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is NEWOMTMNKOJMNY-FWEHEUNISA-N. The full InChI is InChI=1S/C31H39F3N2O5/c1-30(2,41-4)24-25(35-18-21-15-16-22(31(32,33)34)17-23(21)40-3)26(19-11-7-5-8-12-19)36(27(24)29(38)39)28(37)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24-27,35H,6,9-10,13-14,18H2,1-4H3,(H,38,39)/t24-,25-,26-,27-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 576.66 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).