4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide

C30H39N5O2 — CID 157180414

About 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide (PubChem CID 157180414) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
• PubChem CID: 157180414
• Molecular Formula: C30H39N5O2
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.31
• IUPAC Name: 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
• SMILES: Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(C#N)cc2)C(=O)N2CCN(C(C)C)CC2)cc1
• InChI: InChI=1S/C30H39N5O2/c1-21(2)34-15-17-35(18-16-34)30(37)27(33-29(36)25-12-8-23(20-31)9-13-25)5-4-14-32-28-19-26(28)24-10-6-22(3)7-11-24/h6-13,21,26-28,32H,4-5,14-19H2,1-3H3,(H,33,36)/t26-,27-,28+/m0/s1
• InChIKey: QFMJFYOIXBZXJJ-HZFUHODCSA-N
• XLogP: 3.44
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
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 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide?

The IUPAC name of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide (CID 157180414) is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide?

The canonical SMILES for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide is Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(C#N)cc2)C(=O)N2CCN(C(C)C)CC2)cc1.

What is the InChIKey of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide?

The InChIKey is QFMJFYOIXBZXJJ-HZFUHODCSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-21(2)34-15-17-35(18-16-34)30(37)27(33-29(36)25-12-8-23(20-31)9-13-25)5-4-14-32-28-19-26(28)24-10-6-22(3)7-11-24/h6-13,21,26-28,32H,4-5,14-19H2,1-3H3,(H,33,36)/t26-,27-,28+/m0/s1.

What are the key properties of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide?

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide has a molecular weight of 501.68 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide is sourced from PubChem (CID 157180414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).