(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide

C31H36ClN3O3 — CID 28955423

About (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide

(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 28955423) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide
• PubChem CID: 28955423
• Molecular Formula: C31H36ClN3O3
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.24
• IUPAC Name: (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc(Cl)c3)C2)cc1
• InChI: InChI=1S/C31H36ClN3O3/c1-21(2)25-9-6-23(7-10-25)17-34-27-16-28(35(19-27)18-24-4-3-5-26(32)14-24)31(36)33-13-12-22-8-11-29-30(15-22)38-20-37-29/h3-11,14-15,21,27-28,34H,12-13,16-20H2,1-2H3,(H,33,36)/t27-,28-/m0/s1
• InChIKey: NMSUAADAZUCNPL-NSOVKSMOSA-N
• XLogP: 5.28
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide (CID 28955423) is (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide is CC(C)c1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc(Cl)c3)C2)cc1.

What is the InChIKey of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide?

The InChIKey is NMSUAADAZUCNPL-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-21(2)25-9-6-23(7-10-25)17-34-27-16-28(35(19-27)18-24-4-3-5-26(32)14-24)31(36)33-13-12-22-8-11-29-30(15-22)38-20-37-29/h3-11,14-15,21,27-28,34H,12-13,16-20H2,1-2H3,(H,33,36)/t27-,28-/m0/s1.

What are the key properties of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide?

(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 534.10 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 28955423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).