4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid

C25H30N6O5 — CID 155549489

IUPAC4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)O)cc3)cn2C)cn1C
InChIInChI=1S/C25H30N6O5/c1-29(2)11-5-10-26-23(33)20-12-19(15-30(20)3)28-24(34)21-13-18(14-31(21)4)27-22(32)16-6-8-17(9-7-16)25(35)36/h6-9,12-15H,5,10-11H2,1-4H3,(H,26,33)(H,27,32)(H,28,34)(H,35,36)
InChIKeyWPFQUDZHDDNNFB-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.25
Rot. Bonds10

About 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid

4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid (PubChem CID 155549489) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid
PubChem CID155549489
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Name4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)O)cc3)cn2C)cn1C
InChIInChI=1S/C25H30N6O5/c1-29(2)11-5-10-26-23(33)20-12-19(15-30(20)3)28-24(34)21-13-18(14-31(21)4)27-22(32)16-6-8-17(9-7-16)25(35)36/h6-9,12-15H,5,10-11H2,1-4H3,(H,26,33)(H,27,32)(H,28,34)(H,35,36)
InChIKeyWPFQUDZHDDNNFB-UHFFFAOYSA-N
XLogP2.25
TPSA137.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid (CID 155549489) is 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)O)cc3)cn2C)cn1C.
What is the InChIKey of 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid?
The InChIKey is WPFQUDZHDDNNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-29(2)11-5-10-26-23(33)20-12-19(15-30(20)3)28-24(34)21-13-18(14-31(21)4)27-22(32)16-6-8-17(9-7-16)25(35)36/h6-9,12-15H,5,10-11H2,1-4H3,(H,26,33)(H,27,32)(H,28,34)(H,35,36).
What are the key properties of 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid?
4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid has a molecular weight of 494.55 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 155549489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).