4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid

C32H45N5O4 — CID 58715357

About 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid

4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid (PubChem CID 58715357) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid
• PubChem CID: 58715357
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid
• SMILES: CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(=O)O)cc3)c1C)CC2
• InChI: InChI=1S/C32H45N5O4/c1-4-5-17-36-29(38)28(20-24-9-7-6-8-10-24)33-31(41)32(36)15-18-35(19-16-32)21-27-22(2)34-37(23(27)3)26-13-11-25(12-14-26)30(39)40/h11-14,24,28H,4-10,15-21H2,1-3H3,(H,33,41)(H,39,40)/t28-/m0/s1
• InChIKey: CLLOWIQKYBUXAK-NDEPHWFRSA-N
• XLogP: 4.62
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid?

The IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid (CID 58715357) is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid?

The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(=O)O)cc3)c1C)CC2.

What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid?

The InChIKey is CLLOWIQKYBUXAK-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-4-5-17-36-29(38)28(20-24-9-7-6-8-10-24)33-31(41)32(36)15-18-35(19-16-32)21-27-22(2)34-37(23(27)3)26-13-11-25(12-14-26)30(39)40/h11-14,24,28H,4-10,15-21H2,1-3H3,(H,33,41)(H,39,40)/t28-/m0/s1.

What are the key properties of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid?

4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid has a molecular weight of 563.74 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 58715357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).