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

C30H37N5O3 — CID 157442389

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

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-[4-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide (PubChem CID 157442389) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-[4-(2-oxopropyl)piperazin-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-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide
• PubChem CID: 157442389
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-[4-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide
• SMILES: CC(=O)CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(C)cc2)NC(=O)c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C30H37N5O3/c1-21-5-9-24(10-6-21)26-18-28(26)32-13-3-4-27(33-29(37)25-11-7-23(19-31)8-12-25)30(38)35-16-14-34(15-17-35)20-22(2)36/h5-12,26-28,32H,3-4,13-18,20H2,1-2H3,(H,33,37)/t26-,27-,28+/m0/s1
• InChIKey: FSDGGKUOCIZDFG-HZFUHODCSA-N
• XLogP: 2.62
• TPSA: 105.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-oxopropyl)piperazin-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-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide (CID 157442389) is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-[4-(2-oxopropyl)piperazin-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-(2-oxopropyl)piperazin-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-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide is CC(=O)CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(C)cc2)NC(=O)c2ccc(C#N)cc2)CC1.

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

The InChIKey is FSDGGKUOCIZDFG-HZFUHODCSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-21-5-9-24(10-6-21)26-18-28(26)32-13-3-4-27(33-29(37)25-11-7-23(19-31)8-12-25)30(38)35-16-14-34(15-17-35)20-22(2)36/h5-12,26-28,32H,3-4,13-18,20H2,1-2H3,(H,33,37)/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-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide?

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-[4-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide has a molecular weight of 515.66 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide is sourced from PubChem (CID 157442389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).