(3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide

C34H38N4O2 — CID 140568133

About (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide

(3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide (PubChem CID 140568133) has the molecular formula C34H38N4O2 and a molecular weight of 534.70 g/mol. Its IUPAC name is (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide
• PubChem CID: 140568133
• Molecular Formula: C34H38N4O2
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.30
• IUPAC Name: (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide
• SMILES: CC(C(N)=O)[C@H](Cc1cccc(C#N)c1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1
• InChI: InChI=1S/C34H38N4O2/c1-24(33(36)39)32(18-25-9-8-10-26(17-25)20-35)34(40)38-22-30(28-13-6-3-7-14-28)19-31(38)23-37-16-15-29(21-37)27-11-4-2-5-12-27/h2-14,17,24,29-32H,15-16,18-19,21-23H2,1H3,(H2,36,39)/t24?,29?,30-,31-,32-/m0/s1
• InChIKey: HMSSAQPKLDWBAU-GEWXTNJISA-N
• XLogP: 4.71
• TPSA: 90.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide?

The IUPAC name of (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide (CID 140568133) is (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide.

What is the SMILES notation for (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide?

The canonical SMILES for (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide is CC(C(N)=O)[C@H](Cc1cccc(C#N)c1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1.

What is the InChIKey of (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide?

The InChIKey is HMSSAQPKLDWBAU-GEWXTNJISA-N. The full InChI is InChI=1S/C34H38N4O2/c1-24(33(36)39)32(18-25-9-8-10-26(17-25)20-35)34(40)38-22-30(28-13-6-3-7-14-28)19-31(38)23-37-16-15-29(21-37)27-11-4-2-5-12-27/h2-14,17,24,29-32H,15-16,18-19,21-23H2,1H3,(H2,36,39)/t24?,29?,30-,31-,32-/m0/s1.

What are the key properties of (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide?

(3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide has a molecular weight of 534.70 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 140568133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).