2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid

C28H36ClN5O6 — CID 88994563

About 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid

2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid (PubChem CID 88994563) has the molecular formula C28H36ClN5O6 and a molecular weight of 574.08 g/mol. Its IUPAC name is 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid
• PubChem CID: 88994563
• Molecular Formula: C28H36ClN5O6
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.24
• IUPAC Name: 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid
• SMILES: CCC[C@@H](NC(=O)N1CC(=NOCC)N(C)C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
• InChI: InChI=1S/C28H36ClN5O6/c1-5-7-23(17-8-10-21(27(36)37)22(30)14-17)31-28(38)34-16-25(32-40-6-2)33(3)15-19(26(34)35)12-18-13-20(29)9-11-24(18)39-4/h8-11,13-14,19,23H,5-7,12,15-16,30H2,1-4H3,(H,31,38)(H,36,37)/t19-,23+/m0/s1
• InChIKey: IWGQQFUMVQBHEL-WMZHIEFXSA-N
• XLogP: 4.16
• TPSA: 146.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid?

The IUPAC name of 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid (CID 88994563) is 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid.

What is the SMILES notation for 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid?

The canonical SMILES for 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid is CCC[C@@H](NC(=O)N1CC(=NOCC)N(C)C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1.

What is the InChIKey of 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid?

The InChIKey is IWGQQFUMVQBHEL-WMZHIEFXSA-N. The full InChI is InChI=1S/C28H36ClN5O6/c1-5-7-23(17-8-10-21(27(36)37)22(30)14-17)31-28(38)34-16-25(32-40-6-2)33(3)15-19(26(34)35)12-18-13-20(29)9-11-24(18)39-4/h8-11,13-14,19,23H,5-7,12,15-16,30H2,1-4H3,(H,31,38)(H,36,37)/t19-,23+/m0/s1.

What are the key properties of 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid?

2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid has a molecular weight of 574.08 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxyimino-4-methyl-7-oxo-1,4-diazepane-1-carbonyl]amino]butyl]benzoic acid is sourced from PubChem (CID 88994563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).