(2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide

C32H48ClN3O3 — CID 66970960

About (2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide

(2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide (PubChem CID 66970960) has the molecular formula C32H48ClN3O3 and a molecular weight of 558.21 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
• PubChem CID: 66970960
• Molecular Formula: C32H48ClN3O3
• Molecular Weight: 558.21 g/mol
• Exact Mass: 557.34
• IUPAC Name: (2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
• SMILES: CC1(C)CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2CCN(C(=O)[C@H]3CCN(C(C)(C)C)C3c3ccc(Cl)cc3)C2)CC1
• InChI: InChI=1S/C32H48ClN3O3/c1-31(2,3)35-19-15-26(28(35)22-8-10-23(33)11-9-22)29(37)34-18-14-25(21-34)36(30(38)27-7-6-20-39-27)24-12-16-32(4,5)17-13-24/h8-11,24-28H,6-7,12-21H2,1-5H3/t25-,26-,27-,28?/m0/s1
• InChIKey: AKKVZFRCXYPAAU-AKYHMYKESA-N
• XLogP: 6.08
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.21
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide (CID 66970960) is (2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide is CC1(C)CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2CCN(C(=O)[C@H]3CCN(C(C)(C)C)C3c3ccc(Cl)cc3)C2)CC1.

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

The InChIKey is AKKVZFRCXYPAAU-AKYHMYKESA-N. The full InChI is InChI=1S/C32H48ClN3O3/c1-31(2,3)35-19-15-26(28(35)22-8-10-23(33)11-9-22)29(37)34-18-14-25(21-34)36(30(38)27-7-6-20-39-27)24-12-16-32(4,5)17-13-24/h8-11,24-28H,6-7,12-21H2,1-5H3/t25-,26-,27-,28?/m0/s1.

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

(2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide has a molecular weight of 558.21 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide is sourced from PubChem (CID 66970960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).