(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide

C28H38Cl2N4O2 — CID 129059260

About (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 129059260) has the molecular formula C28H38Cl2N4O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
• PubChem CID: 129059260
• Molecular Formula: C28H38Cl2N4O2
• Molecular Weight: 533.54 g/mol
• Exact Mass: 532.24
• IUPAC Name: (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H38Cl2N4O2/c1-27(2,3)18-23-28(31,20-7-9-21(29)10-8-20)24(19-5-4-6-22(30)17-19)25(33-23)26(35)32-11-12-34-13-15-36-16-14-34/h4-10,17,23-25,33H,11-16,18,31H2,1-3H3,(H,32,35)/t23-,24-,25+,28+/m0/s1
• InChIKey: JOSWWVGYEOEMFL-WWQFTLRMSA-N
• XLogP: 4.16
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide (CID 129059260) is (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1.

What is the InChIKey of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

The InChIKey is JOSWWVGYEOEMFL-WWQFTLRMSA-N. The full InChI is InChI=1S/C28H38Cl2N4O2/c1-27(2,3)18-23-28(31,20-7-9-21(29)10-8-20)24(19-5-4-6-22(30)17-19)25(33-23)26(35)32-11-12-34-13-15-36-16-14-34/h4-10,17,23-25,33H,11-16,18,31H2,1-3H3,(H,32,35)/t23-,24-,25+,28+/m0/s1.

What are the key properties of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 533.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129059260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).