4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid

C29H33ClN8O4 — CID 123940115

About 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid

4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid (PubChem CID 123940115) has the molecular formula C29H33ClN8O4 and a molecular weight of 593.09 g/mol. Its IUPAC name is 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 123940115
• Molecular Formula: C29H33ClN8O4
• Molecular Weight: 593.09 g/mol
• Exact Mass: 592.23
• IUPAC Name: 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid
• SMILES: CC1CC(N2CCC(N)CC2)CN(C(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)C1C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H33ClN8O4/c1-18-14-24(36-12-10-22(31)11-13-36)16-37(27(18)28(40)33-23-6-2-19(3-7-23)29(41)42)26(39)9-4-20-15-21(30)5-8-25(20)38-17-32-34-35-38/h2-9,15,17-18,22,24,27H,10-14,16,31H2,1H3,(H,33,40)(H,41,42)
• InChIKey: YYQKCAZSSSYOBT-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 159.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.09
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid (CID 123940115) is 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid is CC1CC(N2CCC(N)CC2)CN(C(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)C1C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid?

The InChIKey is YYQKCAZSSSYOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O4/c1-18-14-24(36-12-10-22(31)11-13-36)16-37(27(18)28(40)33-23-6-2-19(3-7-23)29(41)42)26(39)9-4-20-15-21(30)5-8-25(20)38-17-32-34-35-38/h2-9,15,17-18,22,24,27H,10-14,16,31H2,1H3,(H,33,40)(H,41,42).

What are the key properties of 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid?

4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid has a molecular weight of 593.09 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123940115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).