3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide

C31H40N4O3 — CID 46195442

About 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide

3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 46195442) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide
• PubChem CID: 46195442
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide
• SMILES: CCCCCC1(c2ccccc2C)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2cnc[nH]2)C1
• InChI: InChI=1S/C31H40N4O3/c1-4-5-8-17-31(27-10-7-6-9-23(27)2)20-35(21-31)30(37)28(18-24-11-14-26(38-3)15-12-24)34-29(36)16-13-25-19-32-22-33-25/h6-7,9-12,14-15,19,22,28H,4-5,8,13,16-18,20-21H2,1-3H3,(H,32,33)(H,34,36)/t28-/m1/s1
• InChIKey: DIWZSFIZAUFEQD-MUUNZHRXSA-N
• XLogP: 4.75
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide?

The IUPAC name of 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide (CID 46195442) is 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide?

The canonical SMILES for 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide is CCCCCC1(c2ccccc2C)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2cnc[nH]2)C1.

What is the InChIKey of 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide?

The InChIKey is DIWZSFIZAUFEQD-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-4-5-8-17-31(27-10-7-6-9-23(27)2)20-35(21-31)30(37)28(18-24-11-14-26(38-3)15-12-24)34-29(36)16-13-25-19-32-22-33-25/h6-7,9-12,14-15,19,22,28H,4-5,8,13,16-18,20-21H2,1-3H3,(H,32,33)(H,34,36)/t28-/m1/s1.

What are the key properties of 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide?

3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 516.69 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 46195442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).