(2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C30H36BrN3O3 — CID 140858743

About (2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858743) has the molecular formula C30H36BrN3O3 and a molecular weight of 566.54 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858743
• Molecular Formula: C30H36BrN3O3
• Molecular Weight: 566.54 g/mol
• Exact Mass: 565.19
• IUPAC Name: (2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1[C@@H](NCc2cc(Br)ccc2C#N)[C@@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@H]1C(=O)O
• InChI: InChI=1S/C30H36BrN3O3/c1-30(2,3)24-25(33-18-22-16-23(31)15-14-21(22)17-32)26(19-10-6-4-7-11-19)34(27(24)29(36)37)28(35)20-12-8-5-9-13-20/h4,6-7,10-11,14-16,20,24-27,33H,5,8-9,12-13,18H2,1-3H3,(H,36,37)/t24-,25-,26-,27-/m1/s1
• InChIKey: RCKUIYCVLVFRRH-FPCALVHFSA-N
• XLogP: 6.06
• 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	566.54
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140858743) is (2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)[C@@H]1[C@@H](NCc2cc(Br)ccc2C#N)[C@@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@H]1C(=O)O.

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

The InChIKey is RCKUIYCVLVFRRH-FPCALVHFSA-N. The full InChI is InChI=1S/C30H36BrN3O3/c1-30(2,3)24-25(33-18-22-16-23(31)15-14-21(22)17-32)26(19-10-6-4-7-11-19)34(27(24)29(36)37)28(35)20-12-8-5-9-13-20/h4,6-7,10-11,14-16,20,24-27,33H,5,8-9,12-13,18H2,1-3H3,(H,36,37)/t24-,25-,26-,27-/m1/s1.

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

(2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 566.54 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-4-[(5-bromo-2-cyanophenyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).