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

C34H34ClN3O4 — CID 45236179

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

(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 45236179) has the molecular formula C34H34ClN3O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
• PubChem CID: 45236179
• Molecular Formula: C34H34ClN3O4
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.22
• IUPAC Name: (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
• SMILES: O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1cccc(Cl)c1
• InChI: InChI=1S/C34H34ClN3O4/c35-27-8-4-7-26(16-27)21-38-22-28(37-20-25-6-5-11-30(17-25)42-29-9-2-1-3-10-29)19-31(38)34(39)36-15-14-24-12-13-32-33(18-24)41-23-40-32/h1-13,16-18,28,31,37H,14-15,19-23H2,(H,36,39)/t28-,31-/m0/s1
• InChIKey: NMPBYYFDMYXIMH-IZEXYCQBSA-N
• XLogP: 5.95
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide (CID 45236179) is (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)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-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide is O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1cccc(Cl)c1.

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

The InChIKey is NMPBYYFDMYXIMH-IZEXYCQBSA-N. The full InChI is InChI=1S/C34H34ClN3O4/c35-27-8-4-7-26(16-27)21-38-22-28(37-20-25-6-5-11-30(17-25)42-29-9-2-1-3-10-29)19-31(38)34(39)36-15-14-24-12-13-32-33(18-24)41-23-40-32/h1-13,16-18,28,31,37H,14-15,19-23H2,(H,36,39)/t28-,31-/m0/s1.

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

(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 584.12 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45236179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).