4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid

C34H37ClN4O11 — CID 123818197

About 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid

4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid (PubChem CID 123818197) has the molecular formula C34H37ClN4O11 and a molecular weight of 713.14 g/mol. Its IUPAC name is 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid
• PubChem CID: 123818197
• Molecular Formula: C34H37ClN4O11
• Molecular Weight: 713.14 g/mol
• Exact Mass: 712.21
• IUPAC Name: 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid
• SMILES: CC[C@@H](NC(=O)N1CC(=O)N(Cc2c(OC)cc(OC)cc2OC)C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C34H37ClN4O11/c1-6-26(19-7-9-24(33(42)43)27(13-19)39(45)46)36-34(44)38-18-31(40)37(17-25-29(49-4)14-23(47-2)15-30(25)50-5)16-21(32(38)41)11-20-12-22(35)8-10-28(20)48-3/h7-10,12-15,21,26H,6,11,16-18H2,1-5H3,(H,36,44)(H,42,43)/t21-,26+/m0/s1
• InChIKey: HOLZYYZCAXDEEA-HFZDXXHNSA-N
• XLogP: 4.87
• TPSA: 187.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.14
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid?

The IUPAC name of 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid (CID 123818197) is 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid.

What is the SMILES notation for 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid?

The canonical SMILES for 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid is CC[C@@H](NC(=O)N1CC(=O)N(Cc2c(OC)cc(OC)cc2OC)C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid?

The InChIKey is HOLZYYZCAXDEEA-HFZDXXHNSA-N. The full InChI is InChI=1S/C34H37ClN4O11/c1-6-26(19-7-9-24(33(42)43)27(13-19)39(45)46)36-34(44)38-18-31(40)37(17-25-29(49-4)14-23(47-2)15-30(25)50-5)16-21(32(38)41)11-20-12-22(35)8-10-28(20)48-3/h7-10,12-15,21,26H,6,11,16-18H2,1-5H3,(H,36,44)(H,42,43)/t21-,26+/m0/s1.

What are the key properties of 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid?

4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid has a molecular weight of 713.14 g/mol, XLogP of 4.87, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid is sourced from PubChem (CID 123818197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).