4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid

C32H39N5O8 — CID 151763355

About 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid

4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid (PubChem CID 151763355) has the molecular formula C32H39N5O8 and a molecular weight of 621.69 g/mol. Its IUPAC name is 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid
• PubChem CID: 151763355
• Molecular Formula: C32H39N5O8
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.28
• IUPAC Name: 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid
• SMILES: CCCCc1ncc(C(=O)NCCCC[C@H](NC(=O)C(Cc2ccccc2)C(=O)NO)C(=O)O)n1Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H39N5O8/c1-2-3-12-27-34-19-26(37(27)20-22-13-15-23(16-14-22)31(41)42)30(40)33-17-8-7-11-25(32(43)44)35-28(38)24(29(39)36-45)18-21-9-5-4-6-10-21/h4-6,9-10,13-16,19,24-25,45H,2-3,7-8,11-12,17-18,20H2,1H3,(H,33,40)(H,35,38)(H,36,39)(H,41,42)(H,43,44)/t24?,25-/m0/s1
• InChIKey: RRALSMZENGRJJA-BBMPLOMVSA-N
• XLogP: 2.81
• TPSA: 199.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid (CID 151763355) is 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(C(=O)NCCCC[C@H](NC(=O)C(Cc2ccccc2)C(=O)NO)C(=O)O)n1Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid?

The InChIKey is RRALSMZENGRJJA-BBMPLOMVSA-N. The full InChI is InChI=1S/C32H39N5O8/c1-2-3-12-27-34-19-26(37(27)20-22-13-15-23(16-14-22)31(41)42)30(40)33-17-8-7-11-25(32(43)44)35-28(38)24(29(39)36-45)18-21-9-5-4-6-10-21/h4-6,9-10,13-16,19,24-25,45H,2-3,7-8,11-12,17-18,20H2,1H3,(H,33,40)(H,35,38)(H,36,39)(H,41,42)(H,43,44)/t24?,25-/m0/s1.

What are the key properties of 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid?

4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 621.69 g/mol, XLogP of 2.81, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 151763355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).