3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene

C43H51N7O5 — CID 145487920

IUPAC3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene
SMILESCC(=O)c1cc(NC(=O)CCN2CCCC2)cc(NC(=O)Nc2cc(NC(=O)CCN3CCCC3)cc(C(=O)Nc3ccccc3)c2)c1.Cc1ccccc1
InChIInChI=1S/C36H43N7O5.C7H8/c1-25(44)26-19-29(37-33(45)11-17-42-13-5-6-14-42)23-31(20-26)40-36(48)41-32-22-27(35(47)39-28-9-3-2-4-10-28)21-30(24-32)38-34(46)12-18-43-15-7-8-16-43;1-7-5-3-2-4-6-7/h2-4,9-10,19-24H,5-8,11-18H2,1H3,(H,37,45)(H,38,46)(H,39,47)(H2,40,41,48);2-6H,1H3
InChIKeyMPGNQFCEOLXDCX-UHFFFAOYSA-N
MW745.93 g/mol
LogP7.63
Rot. Bonds13

About 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene

3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene (PubChem CID 145487920) has the molecular formula C43H51N7O5 and a molecular weight of 745.93 g/mol. Its IUPAC name is 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene.

Molecular Properties

Compound Name3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene
PubChem CID145487920
Molecular FormulaC43H51N7O5
Molecular Weight745.93 g/mol
Exact Mass745.40
IUPAC Name3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene
SMILESCC(=O)c1cc(NC(=O)CCN2CCCC2)cc(NC(=O)Nc2cc(NC(=O)CCN3CCCC3)cc(C(=O)Nc3ccccc3)c2)c1.Cc1ccccc1
InChIInChI=1S/C36H43N7O5.C7H8/c1-25(44)26-19-29(37-33(45)11-17-42-13-5-6-14-42)23-31(20-26)40-36(48)41-32-22-27(35(47)39-28-9-3-2-4-10-28)21-30(24-32)38-34(46)12-18-43-15-7-8-16-43;1-7-5-3-2-4-6-7/h2-4,9-10,19-24H,5-8,11-18H2,1H3,(H,37,45)(H,38,46)(H,39,47)(H2,40,41,48);2-6H,1H3
InChIKeyMPGNQFCEOLXDCX-UHFFFAOYSA-N
XLogP7.63
TPSA151.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.93
LogP ≤ 57.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 25180071
3-methyl-N-phenyl-5-(4-pyrrolidin-1-ylbutanoylamino)benzamide
CID 71054516
ethane;N-(3-methylphenyl)-3-piperidin-1-ylpropanamide
CID 143383579
N-(4-acetylphenyl)-3-piperidin-1-ylpropanamide;hydrochloride
CID 155569851
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946
N-(3,5-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771509
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
N-(4-acetylphenyl)-3-(4-benzoylpiperidin-1-yl)propanamide
CID 33215029
4-(3-pyrrolidin-1-ylpropanoylamino)benzamide
CID 110688218
N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
N,3-difluoro-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide
CID 145487876

Frequently Asked Questions

What is the IUPAC name of 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene?
The IUPAC name of 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene (CID 145487920) is 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene.
What is the SMILES notation for 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene?
The canonical SMILES for 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene is CC(=O)c1cc(NC(=O)CCN2CCCC2)cc(NC(=O)Nc2cc(NC(=O)CCN3CCCC3)cc(C(=O)Nc3ccccc3)c2)c1.Cc1ccccc1.
What is the InChIKey of 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene?
The InChIKey is MPGNQFCEOLXDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O5.C7H8/c1-25(44)26-19-29(37-33(45)11-17-42-13-5-6-14-42)23-31(20-26)40-36(48)41-32-22-27(35(47)39-28-9-3-2-4-10-28)21-30(24-32)38-34(46)12-18-43-15-7-8-16-43;1-7-5-3-2-4-6-7/h2-4,9-10,19-24H,5-8,11-18H2,1H3,(H,37,45)(H,38,46)(H,39,47)(H2,40,41,48);2-6H,1H3.
What are the key properties of 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene?
3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene has a molecular weight of 745.93 g/mol, XLogP of 7.63, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-acetyl-5-(3-pyrrolidin-1-ylpropanoylamino)phenyl]carbamoylamino]-N-phenyl-5-(3-pyrrolidin-1-ylpropanoylamino)benzamide;toluene is sourced from PubChem (CID 145487920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).