N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide

C37H39N3O4 — CID 69356480

About N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide (PubChem CID 69356480) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide
• PubChem CID: 69356480
• Molecular Formula: C37H39N3O4
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.29
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C=Cc3ccccc3)cc(N3CCCC3=O)c2)c1
• InChI: InChI=1S/C37H39N3O4/c1-44-33-15-8-14-30(22-33)25-38-26-35(41)34(23-28-12-6-3-7-13-28)39-37(43)31-20-29(18-17-27-10-4-2-5-11-27)21-32(24-31)40-19-9-16-36(40)42/h2-8,10-15,17-18,20-22,24,34-35,38,41H,9,16,19,23,25-26H2,1H3,(H,39,43)/t34-,35+/m0/s1
• InChIKey: SNSVARXQNVKEFP-OIDHKYIRSA-N
• XLogP: 5.48
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide (CID 69356480) is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C=Cc3ccccc3)cc(N3CCCC3=O)c2)c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide?

The InChIKey is SNSVARXQNVKEFP-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H39N3O4/c1-44-33-15-8-14-30(22-33)25-38-26-35(41)34(23-28-12-6-3-7-13-28)39-37(43)31-20-29(18-17-27-10-4-2-5-11-27)21-32(24-31)40-19-9-16-36(40)42/h2-8,10-15,17-18,20-22,24,34-35,38,41H,9,16,19,23,25-26H2,1H3,(H,39,43)/t34-,35+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide?

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide has a molecular weight of 589.74 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide is sourced from PubChem (CID 69356480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).