N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide

C31H48ClN3O3 — CID 69044982

About N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide

N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide (PubChem CID 69044982) has the molecular formula C31H48ClN3O3 and a molecular weight of 546.20 g/mol. Its IUPAC name is N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide
• PubChem CID: 69044982
• Molecular Formula: C31H48ClN3O3
• Molecular Weight: 546.20 g/mol
• Exact Mass: 545.34
• IUPAC Name: N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide
• SMILES: CC(C)(CO)C(=O)N(C1CCCCCC1)[C@H]1CCN(C(=O)[C@H]2CCN(C(C)(C)C)C2c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C31H48ClN3O3/c1-30(2,3)34-19-17-26(27(34)22-12-14-23(32)15-13-22)28(37)33-18-16-25(20-33)35(29(38)31(4,5)21-36)24-10-8-6-7-9-11-24/h12-15,24-27,36H,6-11,16-21H2,1-5H3/t25-,26-,27?/m0/s1
• InChIKey: KQXWEVGRAPTBRJ-TXIPYEPDSA-N
• XLogP: 5.67
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.20
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide?

The IUPAC name of N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide (CID 69044982) is N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide?

The canonical SMILES for N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide is CC(C)(CO)C(=O)N(C1CCCCCC1)[C@H]1CCN(C(=O)[C@H]2CCN(C(C)(C)C)C2c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide?

The InChIKey is KQXWEVGRAPTBRJ-TXIPYEPDSA-N. The full InChI is InChI=1S/C31H48ClN3O3/c1-30(2,3)34-19-17-26(27(34)22-12-14-23(32)15-13-22)28(37)33-18-16-25(20-33)35(29(38)31(4,5)21-36)24-10-8-6-7-9-11-24/h12-15,24-27,36H,6-11,16-21H2,1-5H3/t25-,26-,27?/m0/s1.

What are the key properties of N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide?

N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide has a molecular weight of 546.20 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 69044982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).