3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide

C33H31N5O6S — CID 21201811

IUPAC3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)NS(C)(=O)=O)c2)CN(c2ccccc2)c2ccccc21
InChIInChI=1S/C33H31N5O6S/c1-22-11-6-7-16-26(22)30(39)21-38-29-18-9-8-17-28(29)37(25-14-4-3-5-15-25)20-27(32(38)41)35-33(42)34-24-13-10-12-23(19-24)31(40)36-45(2,43)44/h3-19,27H,20-21H2,1-2H3,(H,36,40)(H2,34,35,42)
InChIKeyYLIZVDBOPOIDOY-UHFFFAOYSA-N
MW625.71 g/mol
LogP4.24
Rot. Bonds8

About 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide

3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide (PubChem CID 21201811) has the molecular formula C33H31N5O6S and a molecular weight of 625.71 g/mol. Its IUPAC name is 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide
PubChem CID21201811
Molecular FormulaC33H31N5O6S
Molecular Weight625.71 g/mol
Exact Mass625.20
IUPAC Name3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)NS(C)(=O)=O)c2)CN(c2ccccc2)c2ccccc21
InChIInChI=1S/C33H31N5O6S/c1-22-11-6-7-16-26(22)30(39)21-38-29-18-9-8-17-28(29)37(25-14-4-3-5-15-25)20-27(32(38)41)35-33(42)34-24-13-10-12-23(19-24)31(40)36-45(2,43)44/h3-19,27H,20-21H2,1-2H3,(H,36,40)(H2,34,35,42)
InChIKeyYLIZVDBOPOIDOY-UHFFFAOYSA-N
XLogP4.24
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.71
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 22709429
1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21201875
3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 21201743
3-amino-5-[2-(2-methylphenyl)-2-oxoethyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 21201718
1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea
CID 91477862
4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 21201767
ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 21201797
benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate
CID 21201880
ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate
CID 21201669
ethyl 3-[[1-(2-ethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 21201854
3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10602649
3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid;hydrate
CID 67016734

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide?
The IUPAC name of 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide (CID 21201811) is 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide?
The canonical SMILES for 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide is Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)NS(C)(=O)=O)c2)CN(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide?
The InChIKey is YLIZVDBOPOIDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O6S/c1-22-11-6-7-16-26(22)30(39)21-38-29-18-9-8-17-28(29)37(25-14-4-3-5-15-25)20-27(32(38)41)35-33(42)34-24-13-10-12-23(19-24)31(40)36-45(2,43)44/h3-19,27H,20-21H2,1-2H3,(H,36,40)(H2,34,35,42).
What are the key properties of 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide?
3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide has a molecular weight of 625.71 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide is sourced from PubChem (CID 21201811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).