N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide

C32H52N6O9 — CID 154585454

About N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide

N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide (PubChem CID 154585454) has the molecular formula C32H52N6O9 and a molecular weight of 664.80 g/mol. Its IUPAC name is N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide.

Molecular Properties

• Compound Name: N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
• PubChem CID: 154585454
• Molecular Formula: C32H52N6O9
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.38
• IUPAC Name: N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
• SMILES: O=CNCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C32H52N6O9/c39-26-33-19-7-2-10-22-36(45)30(42)17-15-28(40)34-20-8-3-11-23-37(46)31(43)18-16-29(41)35-21-9-4-12-24-38(47)32(44)25-27-13-5-1-6-14-27/h1,5-6,13-14,26,45-47H,2-4,7-12,15-25H2,(H,33,39)(H,34,40)(H,35,41)
• InChIKey: KOMLUWJPVZPVEC-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 208.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide?

The IUPAC name of N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide (CID 154585454) is N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide.

What is the SMILES notation for N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide?

The canonical SMILES for N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide is O=CNCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1.

What is the InChIKey of N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide?

The InChIKey is KOMLUWJPVZPVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N6O9/c39-26-33-19-7-2-10-22-36(45)30(42)17-15-28(40)34-20-8-3-11-23-37(46)31(43)18-16-29(41)35-21-9-4-12-24-38(47)32(44)25-27-13-5-1-6-14-27/h1,5-6,13-14,26,45-47H,2-4,7-12,15-25H2,(H,33,39)(H,34,40)(H,35,41).

What are the key properties of N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide?

N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide has a molecular weight of 664.80 g/mol, XLogP of 1.93, 27 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide is sourced from PubChem (CID 154585454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).