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

C31H42N2O3 — CID 140859108

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140859108) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140859108
• Molecular Formula: C31H42N2O3
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.32
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: Cc1ccc(CN[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]2c2ccccc2)cc1C
• InChI: InChI=1S/C31H42N2O3/c1-20-16-17-22(18-21(20)2)19-32-26-25(31(3,4)5)28(30(35)36)33(27(26)23-12-8-6-9-13-23)29(34)24-14-10-7-11-15-24/h6,8-9,12-13,16-18,24-28,32H,7,10-11,14-15,19H2,1-5H3,(H,35,36)/t25-,26-,27-,28-/m0/s1
• InChIKey: GTXBPEQMBCECKT-LJWNLINESA-N
• XLogP: 6.04
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140859108) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is Cc1ccc(CN[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]2c2ccccc2)cc1C.

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

The InChIKey is GTXBPEQMBCECKT-LJWNLINESA-N. The full InChI is InChI=1S/C31H42N2O3/c1-20-16-17-22(18-21(20)2)19-32-26-25(31(3,4)5)28(30(35)36)33(27(26)23-12-8-6-9-13-23)29(34)24-14-10-7-11-15-24/h6,8-9,12-13,16-18,24-28,32H,7,10-11,14-15,19H2,1-5H3,(H,35,36)/t25-,26-,27-,28-/m0/s1.

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 490.69 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).