4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide

C28H39N5O5 — CID 59808828

About 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide

4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide (PubChem CID 59808828) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide
• PubChem CID: 59808828
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C28H39N5O5/c1-19(2)25(31-27(36)23(17-33(38)18-34)15-20-5-3-4-6-20)28(37)32-13-11-24(12-14-32)30-26(35)22-9-7-21(16-29)8-10-22/h7-10,18-20,23-25,38H,3-6,11-15,17H2,1-2H3,(H,30,35)(H,31,36)/t23-,25+/m1/s1
• InChIKey: KEEVFMZOAQGFLV-NOZRDPDXSA-N
• XLogP: 2.46
• TPSA: 142.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide (CID 59808828) is 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide is CC(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide?

The InChIKey is KEEVFMZOAQGFLV-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-19(2)25(31-27(36)23(17-33(38)18-34)15-20-5-3-4-6-20)28(37)32-13-11-24(12-14-32)30-26(35)22-9-7-21(16-29)8-10-22/h7-10,18-20,23-25,38H,3-6,11-15,17H2,1-2H3,(H,30,35)(H,31,36)/t23-,25+/m1/s1.

What are the key properties of 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide?

4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide has a molecular weight of 525.65 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[1-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 59808828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).