2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid

C33H35ClFN4O6S+ — CID 118167870

About 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid

2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid (PubChem CID 118167870) has the molecular formula C33H35ClFN4O6S+ and a molecular weight of 670.18 g/mol. Its IUPAC name is 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid
• PubChem CID: 118167870
• Molecular Formula: C33H35ClFN4O6S+
• Molecular Weight: 670.18 g/mol
• Exact Mass: 669.19
• IUPAC Name: 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid
• SMILES: NC(CC(=O)[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C2(CCNCC2)C1C1CC1)C(=O)O
• InChI: InChI=1S/C33H34ClFN4O6S/c34-26-4-2-1-3-22(26)19-38-31(41)21-7-12-28-25(17-21)33(13-15-37-16-14-33)30(20-5-6-20)39(28,29(40)18-27(36)32(42)43)46(44,45)24-10-8-23(35)9-11-24/h1-4,7-12,17,20,27,30,37H,5-6,13-16,18-19,36H2,(H-,38,41,42,43)/p+1
• InChIKey: BOTVSVTXODOUHS-UHFFFAOYSA-O
• XLogP: 3.85
• TPSA: 155.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.18
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid?

The IUPAC name of 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid (CID 118167870) is 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid is NC(CC(=O)[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C2(CCNCC2)C1C1CC1)C(=O)O.

What is the InChIKey of 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid?

The InChIKey is BOTVSVTXODOUHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34ClFN4O6S/c34-26-4-2-1-3-22(26)19-38-31(41)21-7-12-28-25(17-21)33(13-15-37-16-14-33)30(20-5-6-20)39(28,29(40)18-27(36)32(42)43)46(44,45)24-10-8-23(35)9-11-24/h1-4,7-12,17,20,27,30,37H,5-6,13-16,18-19,36H2,(H-,38,41,42,43)/p+1.

What are the key properties of 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid?

2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid has a molecular weight of 670.18 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 118167870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).