(2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C32H37F3N2O4 — CID 140858608

About (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858608) has the molecular formula C32H37F3N2O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858608
• Molecular Formula: C32H37F3N2O4
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.27
• IUPAC Name: (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C(F)(F)F)cc1CN[C@H]1[C@H](C23CC(C2)C3)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
• InChI: InChI=1S/C32H37F3N2O4/c1-41-24-13-12-23(32(33,34)35)14-22(24)18-36-26-25(31-15-19(16-31)17-31)28(30(39)40)37(27(26)20-8-4-2-5-9-20)29(38)21-10-6-3-7-11-21/h2,4-5,8-9,12-14,19,21,25-28,36H,3,6-7,10-11,15-18H2,1H3,(H,39,40)/t19?,25-,26-,27-,28-,31?/m0/s1
• InChIKey: HEHXZIHUOOPZMY-HYGKITDESA-N
• XLogP: 6.21
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858608) is (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(F)(F)F)cc1CN[C@H]1[C@H](C23CC(C2)C3)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is HEHXZIHUOOPZMY-HYGKITDESA-N. The full InChI is InChI=1S/C32H37F3N2O4/c1-41-24-13-12-23(32(33,34)35)14-22(24)18-36-26-25(31-15-19(16-31)17-31)28(30(39)40)37(27(26)20-8-4-2-5-9-20)29(38)21-10-6-3-7-11-21/h2,4-5,8-9,12-14,19,21,25-28,36H,3,6-7,10-11,15-18H2,1H3,(H,39,40)/t19?,25-,26-,27-,28-,31?/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 570.65 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-(1-bicyclo[1.1.1]pentanyl)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).