3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide

C30H40N4O3 — CID 93139472

About 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide

3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide (PubChem CID 93139472) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide
• PubChem CID: 93139472
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide
• SMILES: CC[C@H](C(=O)N1CCN(c2ccc(NC(=O)CC(C)C)cc2C(=O)N2CCCC2)CC1)c1ccccc1
• InChI: InChI=1S/C30H40N4O3/c1-4-25(23-10-6-5-7-11-23)29(36)34-18-16-32(17-19-34)27-13-12-24(31-28(35)20-22(2)3)21-26(27)30(37)33-14-8-9-15-33/h5-7,10-13,21-22,25H,4,8-9,14-20H2,1-3H3,(H,31,35)/t25-/m0/s1
• InChIKey: RHDKJYGXAMWVSW-VWLOTQADSA-N
• XLogP: 4.75
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide?

The IUPAC name of 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide (CID 93139472) is 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide.

What is the SMILES notation for 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide?

The canonical SMILES for 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide is CC[C@H](C(=O)N1CCN(c2ccc(NC(=O)CC(C)C)cc2C(=O)N2CCCC2)CC1)c1ccccc1.

What is the InChIKey of 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide?

The InChIKey is RHDKJYGXAMWVSW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-4-25(23-10-6-5-7-11-23)29(36)34-18-16-32(17-19-34)27-13-12-24(31-28(35)20-22(2)3)21-26(27)30(37)33-14-8-9-15-33/h5-7,10-13,21-22,25H,4,8-9,14-20H2,1-3H3,(H,31,35)/t25-/m0/s1.

What are the key properties of 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide?

3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide has a molecular weight of 504.68 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide is sourced from PubChem (CID 93139472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).