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

C25H36N10O4 — CID 73348994

IUPAC4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3CCCN)cn2C)cn1C
InChIInChI=1S/C25H36N10O4/c1-32(2)9-6-8-27-23(37)19-12-18(13-33(19)3)29-25(39)22-30-21(15-34(22)4)31-24(38)20-11-17(28-16-36)14-35(20)10-5-7-26/h11-16H,5-10,26H2,1-4H3,(H,27,37)(H,28,36)(H,29,39)(H,31,38)
InChIKeyCMAQMMGOCFRMIX-UHFFFAOYSA-N
MW540.63 g/mol
LogP0.66
Rot. Bonds14

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

4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 73348994) has the molecular formula C25H36N10O4 and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID73348994
Molecular FormulaC25H36N10O4
Molecular Weight540.63 g/mol
Exact Mass540.29
IUPAC Name4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3CCCN)cn2C)cn1C
InChIInChI=1S/C25H36N10O4/c1-32(2)9-6-8-27-23(37)19-12-18(13-33(19)3)29-25(39)22-30-21(15-34(22)4)31-24(38)20-11-17(28-16-36)14-35(20)10-5-7-26/h11-16H,5-10,26H2,1-4H3,(H,27,37)(H,28,36)(H,29,39)(H,31,38)
InChIKeyCMAQMMGOCFRMIX-UHFFFAOYSA-N
XLogP0.66
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 73348994) is 4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3CCCN)cn2C)cn1C.
What is the InChIKey of 4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is CMAQMMGOCFRMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N10O4/c1-32(2)9-6-8-27-23(37)19-12-18(13-33(19)3)29-25(39)22-30-21(15-34(22)4)31-24(38)20-11-17(28-16-36)14-35(20)10-5-7-26/h11-16H,5-10,26H2,1-4H3,(H,27,37)(H,28,36)(H,29,39)(H,31,38).
What are the key properties of 4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 0.66, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-aminopropyl)-4-formamidopyrrole-2-carbonyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 73348994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).