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

C27H32N10O4 — CID 57398250

IUPAC4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccccc4)cn3C)cn2C)cn1C
InChIInChI=1S/C27H32N10O4/c1-34(2)12-11-28-26(40)22-30-21(16-36(22)4)33-25(39)19-13-18(14-35(19)3)29-27(41)23-31-20(15-37(23)5)32-24(38)17-9-7-6-8-10-17/h6-10,13-16H,11-12H2,1-5H3,(H,28,40)(H,29,41)(H,32,38)(H,33,39)
InChIKeyZZBPIDLUJJKZGR-UHFFFAOYSA-N
MW560.62 g/mol
LogP1.54
Rot. Bonds10

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

4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 57398250) has the molecular formula C27H32N10O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID57398250
Molecular FormulaC27H32N10O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Name4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccccc4)cn3C)cn2C)cn1C
InChIInChI=1S/C27H32N10O4/c1-34(2)12-11-28-26(40)22-30-21(16-36(22)4)33-25(39)19-13-18(14-35(19)3)29-27(41)23-31-20(15-37(23)5)32-24(38)17-9-7-6-8-10-17/h6-10,13-16H,11-12H2,1-5H3,(H,28,40)(H,29,41)(H,32,38)(H,33,39)
InChIKeyZZBPIDLUJJKZGR-UHFFFAOYSA-N
XLogP1.54
TPSA160.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
CID 102047568
4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide
CID 15460566
N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10009905
4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10409331
N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 164627494
N-[2-[[5-[[4-[[2-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3-methylpyridine-2-carboxamide
CID 11707813
N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
CID 46196426
N-[2-[[4-[[5-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 177425627
1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid
CID 170939117
CID 11332180
CID 11332180
N-[2-[[(3R)-3-amino-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 155539757
N-[(3R)-3-amino-4-[[5-[[2-[[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 167070242

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 57398250) is 4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccccc4)cn3C)cn2C)cn1C.
What is the InChIKey of 4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is ZZBPIDLUJJKZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O4/c1-34(2)12-11-28-26(40)22-30-21(16-36(22)4)33-25(39)19-13-18(14-35(19)3)29-27(41)23-31-20(15-37(23)5)32-24(38)17-9-7-6-8-10-17/h6-10,13-16H,11-12H2,1-5H3,(H,28,40)(H,29,41)(H,32,38)(H,33,39).
What are the key properties of 4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 560.62 g/mol, XLogP of 1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 57398250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).