(2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C30H36FN3O3 — CID 140858255

About (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858255) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858255
• Molecular Formula: C30H36FN3O3
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.27
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)[C@H]1[C@H](NCc2ccc(F)c(C#N)c2)[C@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@@H]1C(=O)O
• InChI: InChI=1S/C30H36FN3O3/c1-30(2,3)24-25(33-18-19-14-15-23(31)22(16-19)17-32)26(20-10-6-4-7-11-20)34(27(24)29(36)37)28(35)21-12-8-5-9-13-21/h4,6-7,10-11,14-16,21,24-27,33H,5,8-9,12-13,18H2,1-3H3,(H,36,37)/t24-,25-,26-,27-/m0/s1
• InChIKey: UHEJMHVSQJRGRQ-FWEHEUNISA-N
• XLogP: 5.43
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140858255) is (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)[C@H]1[C@H](NCc2ccc(F)c(C#N)c2)[C@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@@H]1C(=O)O.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is UHEJMHVSQJRGRQ-FWEHEUNISA-N. The full InChI is InChI=1S/C30H36FN3O3/c1-30(2,3)24-25(33-18-19-14-15-23(31)22(16-19)17-32)26(20-10-6-4-7-11-20)34(27(24)29(36)37)28(35)21-12-8-5-9-13-21/h4,6-7,10-11,14-16,21,24-27,33H,5,8-9,12-13,18H2,1-3H3,(H,36,37)/t24-,25-,26-,27-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 505.63 g/mol, XLogP of 5.43, 6 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-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).