4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

C30H37ClN4O5S — CID 123148077

About 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 123148077) has the molecular formula C30H37ClN4O5S and a molecular weight of 601.17 g/mol. Its IUPAC name is 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• PubChem CID: 123148077
• Molecular Formula: C30H37ClN4O5S
• Molecular Weight: 601.17 g/mol
• Exact Mass: 600.22
• IUPAC Name: 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• SMILES: CC(C)(C)CCC(c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(N)cc(Cl)c2)=NC12CCN(S(=O)(=O)C1CC1)CC2
• InChI: InChI=1S/C30H37ClN4O5S/c1-29(2,3)11-10-25(19-4-6-20(7-5-19)28(37)38)35-27(36)26(21-16-22(31)18-23(32)17-21)33-30(35)12-14-34(15-13-30)41(39,40)24-8-9-24/h4-7,16-18,24-25H,8-15,32H2,1-3H3,(H,37,38)
• InChIKey: GEGMZJDNPOMWOS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 133.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.17
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The IUPAC name of 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 123148077) is 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

What is the SMILES notation for 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The canonical SMILES for 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is CC(C)(C)CCC(c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(N)cc(Cl)c2)=NC12CCN(S(=O)(=O)C1CC1)CC2.

What is the InChIKey of 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The InChIKey is GEGMZJDNPOMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O5S/c1-29(2,3)11-10-25(19-4-6-20(7-5-19)28(37)38)35-27(36)26(21-16-22(31)18-23(32)17-21)33-30(35)12-14-34(15-13-30)41(39,40)24-8-9-24/h4-7,16-18,24-25H,8-15,32H2,1-3H3,(H,37,38).

What are the key properties of 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 601.17 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(3-amino-5-chlorophenyl)-8-cyclopropylsulfonyl-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 123148077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).