N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide

C22H24N8O4 — CID 3054315

IUPACN-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC#N
InChIInChI=1S/C22H24N8O4/c1-28-10-14(25-13-31)7-18(28)21(33)27-16-9-19(30(3)12-16)22(34)26-15-8-17(29(2)11-15)20(32)24-6-4-5-23/h7-13H,4,6H2,1-3H3,(H,24,32)(H,25,31)(H,26,34)(H,27,33)
InChIKeyKKUCHUPZKHTIEJ-UHFFFAOYSA-N
MW464.49 g/mol
LogP1.42
Rot. Bonds9

About N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide

N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide (PubChem CID 3054315) has the molecular formula C22H24N8O4 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide
PubChem CID3054315
Molecular FormulaC22H24N8O4
Molecular Weight464.49 g/mol
Exact Mass464.19
IUPAC NameN-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC#N
InChIInChI=1S/C22H24N8O4/c1-28-10-14(25-13-31)7-18(28)21(33)27-16-9-19(30(3)12-16)22(34)26-15-8-17(29(2)11-15)20(32)24-6-4-5-23/h7-13H,4,6H2,1-3H3,(H,24,32)(H,25,31)(H,26,34)(H,27,33)
InChIKeyKKUCHUPZKHTIEJ-UHFFFAOYSA-N
XLogP1.42
TPSA154.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide (CID 3054315) is N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC#N.
What is the InChIKey of N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide?
The InChIKey is KKUCHUPZKHTIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O4/c1-28-10-14(25-13-31)7-18(28)21(33)27-16-9-19(30(3)12-16)22(34)26-15-8-17(29(2)11-15)20(32)24-6-4-5-23/h7-13H,4,6H2,1-3H3,(H,24,32)(H,25,31)(H,26,34)(H,27,33).
What are the key properties of N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide?
N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 1.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 3054315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).