pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate

C34H36N6O6 — CID 67030763

IUPACpentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate
SMILESCCCCCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2cccn2C)c2oc(C(=O)NC(C)(C)c3ccccc3)cc21
InChIInChI=1S/C34H36N6O6/c1-5-6-12-20-45-33(44)40-26-21-27(32(43)37-34(2,3)22-14-8-7-9-15-22)46-28(26)29(38-40)36-30(41)23-16-10-11-17-24(23)35-31(42)25-18-13-19-39(25)4/h7-11,13-19,21H,5-6,12,20H2,1-4H3,(H,35,42)(H,37,43)(H,36,38,41)
InChIKeyHKCWAHORNDSFLW-UHFFFAOYSA-N
MW624.70 g/mol
LogP6.31
Rot. Bonds11

About pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate

pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate (PubChem CID 67030763) has the molecular formula C34H36N6O6 and a molecular weight of 624.70 g/mol. Its IUPAC name is pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate.

Molecular Properties

Compound Namepentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate
PubChem CID67030763
Molecular FormulaC34H36N6O6
Molecular Weight624.70 g/mol
Exact Mass624.27
IUPAC Namepentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate
SMILESCCCCCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2cccn2C)c2oc(C(=O)NC(C)(C)c3ccccc3)cc21
InChIInChI=1S/C34H36N6O6/c1-5-6-12-20-45-33(44)40-26-21-27(32(43)37-34(2,3)22-14-8-7-9-15-22)46-28(26)29(38-40)36-30(41)23-16-10-11-17-24(23)35-31(42)25-18-13-19-39(25)4/h7-11,13-19,21H,5-6,12,20H2,1-4H3,(H,35,42)(H,37,43)(H,36,38,41)
InChIKeyHKCWAHORNDSFLW-UHFFFAOYSA-N
XLogP6.31
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate 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 pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?
The IUPAC name of pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate (CID 67030763) is pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate.
What is the SMILES notation for pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?
The canonical SMILES for pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate is CCCCCOC(=O)n1nc(NC(=O)c2ccccc2NC(=O)c2cccn2C)c2oc(C(=O)NC(C)(C)c3ccccc3)cc21.
What is the InChIKey of pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?
The InChIKey is HKCWAHORNDSFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O6/c1-5-6-12-20-45-33(44)40-26-21-27(32(43)37-34(2,3)22-14-8-7-9-15-22)46-28(26)29(38-40)36-30(41)23-16-10-11-17-24(23)35-31(42)25-18-13-19-39(25)4/h7-11,13-19,21H,5-6,12,20H2,1-4H3,(H,35,42)(H,37,43)(H,36,38,41).
What are the key properties of pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate?
pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate has a molecular weight of 624.70 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[[2-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)furo[3,2-c]pyrazole-1-carboxylate is sourced from PubChem (CID 67030763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).