N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide

C23H31N9O4 — CID 52949767

IUPACN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C
InChIInChI=1S/C23H31N9O4/c1-29(2)8-6-7-24-21(34)17-10-16(12-31(17)4)26-23(36)20-27-19(13-32(20)5)28-22(35)18-9-15(25-14-33)11-30(18)3/h9-14H,6-8H2,1-5H3,(H,24,34)(H,25,33)(H,26,36)(H,28,35)
InChIKeyGZCGCKBURGXCAW-UHFFFAOYSA-N
MW497.56 g/mol
LogP0.85
Rot. Bonds11

About N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide (PubChem CID 52949767) has the molecular formula C23H31N9O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide
PubChem CID52949767
Molecular FormulaC23H31N9O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C
InChIInChI=1S/C23H31N9O4/c1-29(2)8-6-7-24-21(34)17-10-16(12-31(17)4)26-23(36)20-27-19(13-32(20)5)28-22(35)18-9-15(25-14-33)11-30(18)3/h9-14H,6-8H2,1-5H3,(H,24,34)(H,25,33)(H,26,36)(H,28,35)
InChIKeyGZCGCKBURGXCAW-UHFFFAOYSA-N
XLogP0.85
TPSA147.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-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 N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide (CID 52949767) is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide?
The InChIKey is GZCGCKBURGXCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O4/c1-29(2)8-6-7-24-21(34)17-10-16(12-31(17)4)26-23(36)20-27-19(13-32(20)5)28-22(35)18-9-15(25-14-33)11-30(18)3/h9-14H,6-8H2,1-5H3,(H,24,34)(H,25,33)(H,26,36)(H,28,35).
What are the key properties of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide?
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 0.85, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 52949767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).