5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid

C29H21ClN8O8 — CID 175377043

About 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid (PubChem CID 175377043) has the molecular formula C29H21ClN8O8 and a molecular weight of 644.99 g/mol. Its IUPAC name is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid
• PubChem CID: 175377043
• Molecular Formula: C29H21ClN8O8
• Molecular Weight: 644.99 g/mol
• Exact Mass: 644.12
• IUPAC Name: 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid
• SMILES: O=C(O)c1cc2cc(NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2o1
• InChI: InChI=1S/C29H21ClN8O8/c30-18-3-7-21(37-15-31-33-34-37)22(14-18)35-9-10-36(28(41)27(35)40)23(11-16-1-5-20(6-2-16)38(44)45)26(39)32-19-4-8-24-17(12-19)13-25(46-24)29(42)43/h1-8,12-15,23H,9-11H2,(H,32,39)(H,42,43)
• InChIKey: ZURMAVMWJDMRRD-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 206.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.99
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid?

The IUPAC name of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid (CID 175377043) is 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2o1.

What is the InChIKey of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid?

The InChIKey is ZURMAVMWJDMRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN8O8/c30-18-3-7-21(37-15-31-33-34-37)22(14-18)35-9-10-36(28(41)27(35)40)23(11-16-1-5-20(6-2-16)38(44)45)26(39)32-19-4-8-24-17(12-19)13-25(46-24)29(42)43/h1-8,12-15,23H,9-11H2,(H,32,39)(H,42,43).

What are the key properties of 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid?

5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 644.99 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanoyl]amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 175377043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).