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

C25H30ClN5O6 — CID 163713307

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

2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (PubChem CID 163713307) has the molecular formula C25H30ClN5O6 and a molecular weight of 532.00 g/mol. Its IUPAC name is 2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
• PubChem CID: 163713307
• Molecular Formula: C25H30ClN5O6
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.19
• IUPAC Name: 2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
• SMILES: CC[C@@H](NC(=O)N1CC(NOC)=NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
• InChI: InChI=1S/C25H30ClN5O6/c1-4-20(14-5-7-18(24(33)34)19(27)11-14)29-25(35)31-13-22(30-37-3)28-12-16(23(31)32)9-15-10-17(26)6-8-21(15)36-2/h5-8,10-11,16,20H,4,9,12-13,27H2,1-3H3,(H,28,30)(H,29,35)(H,33,34)/t16?,20-/m1/s1
• InChIKey: KLDPDTAYQVNCIY-OTOKDRCRSA-N
• XLogP: 3.04
• TPSA: 155.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (CID 163713307) is 2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

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

The canonical SMILES for 2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is CC[C@@H](NC(=O)N1CC(NOC)=NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1.

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

The InChIKey is KLDPDTAYQVNCIY-OTOKDRCRSA-N. The full InChI is InChI=1S/C25H30ClN5O6/c1-4-20(14-5-7-18(24(33)34)19(27)11-14)29-25(35)31-13-22(30-37-3)28-12-16(23(31)32)9-15-10-17(26)6-8-21(15)36-2/h5-8,10-11,16,20H,4,9,12-13,27H2,1-3H3,(H,28,30)(H,29,35)(H,33,34)/t16?,20-/m1/s1.

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

2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid has a molecular weight of 532.00 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is sourced from PubChem (CID 163713307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).