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

C29H30ClN5O6 — CID 89037020

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

2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid (PubChem CID 89037020) has the molecular formula C29H30ClN5O6 and a molecular weight of 580.04 g/mol. Its IUPAC name is 2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid
• PubChem CID: 89037020
• Molecular Formula: C29H30ClN5O6
• Molecular Weight: 580.04 g/mol
• Exact Mass: 579.19
• IUPAC Name: 2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid
• SMILES: CCC(NC(=O)N1CC(NOc2ccccc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cc(C(=O)O)ccn1
• InChI: InChI=1S/C29H30ClN5O6/c1-3-23(24-15-18(28(37)38)11-12-31-24)33-29(39)35-17-26(34-41-22-7-5-4-6-8-22)32-16-20(27(35)36)13-19-14-21(30)9-10-25(19)40-2/h4-12,14-15,20,23H,3,13,16-17H2,1-2H3,(H,32,34)(H,33,39)(H,37,38)/t20-,23?/m1/s1
• InChIKey: IPNDWWAYUSFOLO-PPUHSXQSSA-N
• XLogP: 4.29
• TPSA: 142.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.04
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid (CID 89037020) is 2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid is CCC(NC(=O)N1CC(NOc2ccccc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cc(C(=O)O)ccn1.

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

The InChIKey is IPNDWWAYUSFOLO-PPUHSXQSSA-N. The full InChI is InChI=1S/C29H30ClN5O6/c1-3-23(24-15-18(28(37)38)11-12-31-24)33-29(39)35-17-26(34-41-22-7-5-4-6-8-22)32-16-20(27(35)36)13-19-14-21(30)9-10-25(19)40-2/h4-12,14-15,20,23H,3,13,16-17H2,1-2H3,(H,32,34)(H,33,39)(H,37,38)/t20-,23?/m1/s1.

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

2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid has a molecular weight of 580.04 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 89037020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).