4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide

C29H44N4O6 — CID 59979614

About 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide

4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide (PubChem CID 59979614) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide
• PubChem CID: 59979614
• Molecular Formula: C29H44N4O6
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.33
• IUPAC Name: 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(OC2CCN(C(=O)C(NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C29H44N4O6/c1-29(2,3)25(31-27(36)22(18-33(38)19-34)17-20-7-5-6-8-20)28(37)32-15-13-24(14-16-32)39-23-11-9-21(10-12-23)26(35)30-4/h9-12,19-20,22,24-25,38H,5-8,13-18H2,1-4H3,(H,30,35)(H,31,36)/t22-,25?/m1/s1
• InChIKey: BXWGWEGMWGRXPM-UFUCKMQHSA-N
• XLogP: 2.99
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	2.99
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-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide?

The IUPAC name of 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide (CID 59979614) is 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide.

What is the SMILES notation for 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide?

The canonical SMILES for 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide is CNC(=O)c1ccc(OC2CCN(C(=O)C(NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1.

What is the InChIKey of 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide?

The InChIKey is BXWGWEGMWGRXPM-UFUCKMQHSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-29(2,3)25(31-27(36)22(18-33(38)19-34)17-20-7-5-6-8-20)28(37)32-15-13-24(14-16-32)39-23-11-9-21(10-12-23)26(35)30-4/h9-12,19-20,22,24-25,38H,5-8,13-18H2,1-4H3,(H,30,35)(H,31,36)/t22-,25?/m1/s1.

What are the key properties of 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide?

4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide has a molecular weight of 544.69 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N-methylbenzamide is sourced from PubChem (CID 59979614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).