3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C34H47N4O3+ — CID 118707354

IUPAC3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1c(C(=O)NC2CC(C(=O)O)C2)cc(-c2ccc(-n3ccc[n+]3C(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C34H46N4O3/c1-22(2)37-15-10-16-38(37)30-14-13-25(19-29(30)34(4,5)6)31-20-28(32(39)35-27-17-26(18-27)33(40)41)23(3)36(31)21-24-11-8-7-9-12-24/h10,13-16,19-20,22,24,26-27H,7-9,11-12,17-18,21H2,1-6H3,(H-,35,39,40,41)/p+1
InChIKeyLVBBQMPLAOCUDM-UHFFFAOYSA-O
MW559.78 g/mol
LogP6.59
Rot. Bonds8

About 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118707354) has the molecular formula C34H47N4O3+ and a molecular weight of 559.78 g/mol. Its IUPAC name is 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID118707354
Molecular FormulaC34H47N4O3+
Molecular Weight559.78 g/mol
Exact Mass559.36
IUPAC Name3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1c(C(=O)NC2CC(C(=O)O)C2)cc(-c2ccc(-n3ccc[n+]3C(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C34H46N4O3/c1-22(2)37-15-10-16-38(37)30-14-13-25(19-29(30)34(4,5)6)31-20-28(32(39)35-27-17-26(18-27)33(40)41)23(3)36(31)21-24-11-8-7-9-12-24/h10,13-16,19-20,22,24,26-27H,7-9,11-12,17-18,21H2,1-6H3,(H-,35,39,40,41)/p+1
InChIKeyLVBBQMPLAOCUDM-UHFFFAOYSA-O
XLogP6.59
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118707354) is 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is Cc1c(C(=O)NC2CC(C(=O)O)C2)cc(-c2ccc(-n3ccc[n+]3C(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1.
What is the InChIKey of 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is LVBBQMPLAOCUDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H46N4O3/c1-22(2)37-15-10-16-38(37)30-14-13-25(19-29(30)34(4,5)6)31-20-28(32(39)35-27-17-26(18-27)33(40)41)23(3)36(31)21-24-11-8-7-9-12-24/h10,13-16,19-20,22,24,26-27H,7-9,11-12,17-18,21H2,1-6H3,(H-,35,39,40,41)/p+1.
What are the key properties of 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 559.78 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-2-ium-1-yl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118707354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).