[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate

C26H32Cl2N4O2 — CID 70941698

About [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate

[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate (PubChem CID 70941698) has the molecular formula C26H32Cl2N4O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate
• PubChem CID: 70941698
• Molecular Formula: C26H32Cl2N4O2
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.19
• IUPAC Name: [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate
• SMILES: CC(C)(C)C[C@@H]1N[C@H](OC(=O)NCCCN)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H32Cl2N4O2/c1-25(2,3)15-21-26(16-30,18-8-10-19(27)11-9-18)22(17-6-4-7-20(28)14-17)23(32-21)34-24(33)31-13-5-12-29/h4,6-11,14,21-23,32H,5,12-13,15,29H2,1-3H3,(H,31,33)/t21-,22-,23+,26-/m0/s1
• InChIKey: OBZMPXRQMYICSM-WOLJRWFJSA-N
• XLogP: 5.35
• TPSA: 100.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate?

The IUPAC name of [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate (CID 70941698) is [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate.

What is the SMILES notation for [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate?

The canonical SMILES for [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate is CC(C)(C)C[C@@H]1N[C@H](OC(=O)NCCCN)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1.

What is the InChIKey of [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate?

The InChIKey is OBZMPXRQMYICSM-WOLJRWFJSA-N. The full InChI is InChI=1S/C26H32Cl2N4O2/c1-25(2,3)15-21-26(16-30,18-8-10-19(27)11-9-18)22(17-6-4-7-20(28)14-17)23(32-21)34-24(33)31-13-5-12-29/h4,6-11,14,21-23,32H,5,12-13,15,29H2,1-3H3,(H,31,33)/t21-,22-,23+,26-/m0/s1.

What are the key properties of [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate?

[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate has a molecular weight of 503.47 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(3-aminopropyl)carbamate is sourced from PubChem (CID 70941698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).