1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide

C29H34FN5O3 — CID 158554042

About 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide

1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide (PubChem CID 158554042) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide
• PubChem CID: 158554042
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide
• SMILES: Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(C#N)cc2)C(=O)N2CCC(F)(C(N)=O)CC2)cc1
• InChI: InChI=1S/C29H34FN5O3/c1-19-4-8-21(9-5-19)23-17-25(23)33-14-2-3-24(34-26(36)22-10-6-20(18-31)7-11-22)27(37)35-15-12-29(30,13-16-35)28(32)38/h4-11,23-25,33H,2-3,12-17H2,1H3,(H2,32,38)(H,34,36)/t23-,24-,25+/m0/s1
• InChIKey: XVPCOGXJXDKNMU-CCDWMCETSA-N
• XLogP: 2.71
• TPSA: 128.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	2.71
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 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide?

The IUPAC name of 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide (CID 158554042) is 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide?

The canonical SMILES for 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide is Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(C#N)cc2)C(=O)N2CCC(F)(C(N)=O)CC2)cc1.

What is the InChIKey of 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide?

The InChIKey is XVPCOGXJXDKNMU-CCDWMCETSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-19-4-8-21(9-5-19)23-17-25(23)33-14-2-3-24(34-26(36)22-10-6-20(18-31)7-11-22)27(37)35-15-12-29(30,13-16-35)28(32)38/h4-11,23-25,33H,2-3,12-17H2,1H3,(H2,32,38)(H,34,36)/t23-,24-,25+/m0/s1.

What are the key properties of 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide?

1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide is sourced from PubChem (CID 158554042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).