4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide

C25H33N7O4S — CID 3009891

IUPAC4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)c(C)s2)n(C)c1
InChIInChI=1S/C25H33N7O4S/c1-15-19(12-22(37-15)29-25(36)21-10-17(13-32(21)6)27-16(2)33)23(34)28-18-11-20(31(5)14-18)24(35)26-8-7-9-30(3)4/h10-14H,7-9H2,1-6H3,(H,26,35)(H,27,33)(H,28,34)(H,29,36)
InChIKeyCJNGKPVSXJKJNU-UHFFFAOYSA-N
MW527.65 g/mol
LogP2.88
Rot. Bonds10

About 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide

4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 3009891) has the molecular formula C25H33N7O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide
PubChem CID3009891
Molecular FormulaC25H33N7O4S
Molecular Weight527.65 g/mol
Exact Mass527.23
IUPAC Name4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)c(C)s2)n(C)c1
InChIInChI=1S/C25H33N7O4S/c1-15-19(12-22(37-15)29-25(36)21-10-17(13-32(21)6)27-16(2)33)23(34)28-18-11-20(31(5)14-18)24(35)26-8-7-9-30(3)4/h10-14H,7-9H2,1-6H3,(H,26,35)(H,27,33)(H,28,34)(H,29,36)
InChIKeyCJNGKPVSXJKJNU-UHFFFAOYSA-N
XLogP2.88
TPSA129.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide 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 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide (CID 3009891) is 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide is CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)c(C)s2)n(C)c1.
What is the InChIKey of 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is CJNGKPVSXJKJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4S/c1-15-19(12-22(37-15)29-25(36)21-10-17(13-32(21)6)27-16(2)33)23(34)28-18-11-20(31(5)14-18)24(35)26-8-7-9-30(3)4/h10-14H,7-9H2,1-6H3,(H,26,35)(H,27,33)(H,28,34)(H,29,36).
What are the key properties of 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide?
4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 2.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 3009891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).