2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid

C30H33N3O7 — CID 89038094

About 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid

2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid (PubChem CID 89038094) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid
• PubChem CID: 89038094
• Molecular Formula: C30H33N3O7
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.23
• IUPAC Name: 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid
• SMILES: CC(=O)Oc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2cccn2C(=O)OC(C)(C)C)ccc1C(=O)O
• InChI: InChI=1S/C30H33N3O7/c1-19(34)39-26-13-11-21(32-14-6-5-7-15-32)18-23(26)27(35)31-24-17-20(10-12-22(24)28(36)37)25-9-8-16-33(25)29(38)40-30(2,3)4/h8-13,16-18H,5-7,14-15H2,1-4H3,(H,31,35)(H,36,37)
• InChIKey: SZMUNXHRPJFYKE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid?

The IUPAC name of 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid (CID 89038094) is 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid.

What is the SMILES notation for 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid?

The canonical SMILES for 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid is CC(=O)Oc1ccc(N2CCCCC2)cc1C(=O)Nc1cc(-c2cccn2C(=O)OC(C)(C)C)ccc1C(=O)O.

What is the InChIKey of 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid?

The InChIKey is SZMUNXHRPJFYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-19(34)39-26-13-11-21(32-14-6-5-7-15-32)18-23(26)27(35)31-24-17-20(10-12-22(24)28(36)37)25-9-8-16-33(25)29(38)40-30(2,3)4/h8-13,16-18H,5-7,14-15H2,1-4H3,(H,31,35)(H,36,37).

What are the key properties of 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid?

2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid has a molecular weight of 547.61 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-acetyloxy-5-piperidin-1-ylbenzoyl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 89038094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).