3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid

C24H27ClN4O6 — CID 89037001

About 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid

3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (PubChem CID 89037001) has the molecular formula C24H27ClN4O6 and a molecular weight of 502.96 g/mol. Its IUPAC name is 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
• PubChem CID: 89037001
• Molecular Formula: C24H27ClN4O6
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.16
• IUPAC Name: 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
• SMILES: CCC(NC(=O)N1CC(NO)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
• InChI: InChI=1S/C24H27ClN4O6/c1-3-19(14-5-4-6-15(9-14)23(31)32)27-24(33)29-13-21(28-34)26-12-17(22(29)30)10-16-11-18(25)7-8-20(16)35-2/h4-9,11,17,19,34H,3,10,12-13H2,1-2H3,(H,26,28)(H,27,33)(H,31,32)/t17-,19?/m1/s1
• InChIKey: ZPRAMZGLPOGJDC-DUSLRRAJSA-N
• XLogP: 3.29
• TPSA: 140.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

The IUPAC name of 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (CID 89037001) is 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

What is the SMILES notation for 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

The canonical SMILES for 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is CCC(NC(=O)N1CC(NO)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

The InChIKey is ZPRAMZGLPOGJDC-DUSLRRAJSA-N. The full InChI is InChI=1S/C24H27ClN4O6/c1-3-19(14-5-4-6-15(9-14)23(31)32)27-24(33)29-13-21(28-34)26-12-17(22(29)30)10-16-11-18(25)7-8-20(16)35-2/h4-9,11,17,19,34H,3,10,12-13H2,1-2H3,(H,26,28)(H,27,33)(H,31,32)/t17-,19?/m1/s1.

What are the key properties of 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid has a molecular weight of 502.96 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is sourced from PubChem (CID 89037001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).