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

C24H25ClN4O7 — CID 89207337

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

5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid (PubChem CID 89207337) has the molecular formula C24H25ClN4O7 and a molecular weight of 516.94 g/mol. Its IUPAC name is 5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid.

Molecular Properties

• Compound Name: 5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid
• PubChem CID: 89207337
• Molecular Formula: C24H25ClN4O7
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.14
• IUPAC Name: 5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid
• SMILES: CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(N=O)c(C(=O)O)c1
• InChI: InChI=1S/C24H25ClN4O7/c1-3-18(13-4-6-19(28-35)17(10-13)23(32)33)27-24(34)29-12-21(30)26-11-15(22(29)31)8-14-9-16(25)5-7-20(14)36-2/h4-7,9-10,15,18H,3,8,11-12H2,1-2H3,(H,26,30)(H,27,34)(H,32,33)/t15-,18-/m1/s1
• InChIKey: PHCAHVANFOYTHP-CRAIPNDOSA-N
• XLogP: 3.42
• TPSA: 154.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid (CID 89207337) is 5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid.

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

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

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

The InChIKey is PHCAHVANFOYTHP-CRAIPNDOSA-N. The full InChI is InChI=1S/C24H25ClN4O7/c1-3-18(13-4-6-19(28-35)17(10-13)23(32)33)27-24(34)29-12-21(30)26-11-15(22(29)31)8-14-9-16(25)5-7-20(14)36-2/h4-7,9-10,15,18H,3,8,11-12H2,1-2H3,(H,26,30)(H,27,34)(H,32,33)/t15-,18-/m1/s1.

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

5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid has a molecular weight of 516.94 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid is sourced from PubChem (CID 89207337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).