N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide

C21H28N10O4 — CID 44589530

IUPACN-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C
InChIInChI=1S/C21H28N10O4/c1-28(2)7-6-22-20(34)17-26-16(11-31(17)5)27-19(33)14-8-13(9-29(14)3)24-21(35)18-25-15(23-12-32)10-30(18)4/h8-12H,6-7H2,1-5H3,(H,22,34)(H,23,32)(H,24,35)(H,27,33)
InChIKeyAHCHZRDUJIZUAS-UHFFFAOYSA-N
MW484.52 g/mol
LogP-0.14
Rot. Bonds10

About N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide

N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide (PubChem CID 44589530) has the molecular formula C21H28N10O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
PubChem CID44589530
Molecular FormulaC21H28N10O4
Molecular Weight484.52 g/mol
Exact Mass484.23
IUPAC NameN-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C
InChIInChI=1S/C21H28N10O4/c1-28(2)7-6-22-20(34)17-26-16(11-31(17)5)27-19(33)14-8-13(9-29(14)3)24-21(35)18-25-15(23-12-32)10-30(18)4/h8-12H,6-7H2,1-5H3,(H,22,34)(H,23,32)(H,24,35)(H,27,33)
InChIKeyAHCHZRDUJIZUAS-UHFFFAOYSA-N
XLogP-0.14
TPSA160.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide (CID 44589530) is N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide is CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
The InChIKey is AHCHZRDUJIZUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N10O4/c1-28(2)7-6-22-20(34)17-26-16(11-31(17)5)27-19(33)14-8-13(9-29(14)3)24-21(35)18-25-15(23-12-32)10-30(18)4/h8-12H,6-7H2,1-5H3,(H,22,34)(H,23,32)(H,24,35)(H,27,33).
What are the key properties of N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide has a molecular weight of 484.52 g/mol, XLogP of -0.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 44589530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).