2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide

C31H46N4O3 — CID 70061011

About 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide

2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide (PubChem CID 70061011) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
• PubChem CID: 70061011
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCN1CCCCC1C
• InChI: InChI=1S/C31H46N4O3/c1-23(2)20-28(32)30(36)34-29(31(37)33-17-9-19-35-18-8-7-10-24(35)3)21-25-13-15-27(16-14-25)38-22-26-11-5-4-6-12-26/h4-6,11-16,23-24,28-29H,7-10,17-22,32H2,1-3H3,(H,33,37)(H,34,36)
• InChIKey: HRKOCFVZUQWEHA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?

The IUPAC name of 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide (CID 70061011) is 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide.

What is the SMILES notation for 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?

The canonical SMILES for 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide is CC(C)CC(N)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCN1CCCCC1C.

What is the InChIKey of 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?

The InChIKey is HRKOCFVZUQWEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-23(2)20-28(32)30(36)34-29(31(37)33-17-9-19-35-18-8-7-10-24(35)3)21-25-13-15-27(16-14-25)38-22-26-11-5-4-6-12-26/h4-6,11-16,23-24,28-29H,7-10,17-22,32H2,1-3H3,(H,33,37)(H,34,36).

What are the key properties of 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?

2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide has a molecular weight of 522.73 g/mol, XLogP of 4.05, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-methyl-N-[1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide is sourced from PubChem (CID 70061011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).