1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C28H35N5O4 — CID 21201904

IUPAC1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CN(C(=O)C(C)(C)C)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C28H35N5O4/c1-19-10-9-11-20(16-19)29-27(37)30-21-17-33(26(36)28(2,3)4)23-13-6-5-12-22(23)32(25(21)35)18-24(34)31-14-7-8-15-31/h5-6,9-13,16,21H,7-8,14-15,17-18H2,1-4H3,(H2,29,30,37)
InChIKeyUODMGRRNDUGWFS-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.53
Rot. Bonds4

About 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 21201904) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID21201904
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CN(C(=O)C(C)(C)C)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C28H35N5O4/c1-19-10-9-11-20(16-19)29-27(37)30-21-17-33(26(36)28(2,3)4)23-13-6-5-12-22(23)32(25(21)35)18-24(34)31-14-7-8-15-31/h5-6,9-13,16,21H,7-8,14-15,17-18H2,1-4H3,(H2,29,30,37)
InChIKeyUODMGRRNDUGWFS-UHFFFAOYSA-N
XLogP3.53
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2,2-diethoxyethyl)-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21202018
1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
CID 22871713
1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
CID 22871711
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
1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
CID 19961807
1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67721461
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
1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67851614
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-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 22709429
tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate
CID 19070840
1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10624390

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 21201904) is 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2CN(C(=O)C(C)(C)C)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1.
What is the InChIKey of 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is UODMGRRNDUGWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-19-10-9-11-20(16-19)29-27(37)30-21-17-33(26(36)28(2,3)4)23-13-6-5-12-22(23)32(25(21)35)18-24(34)31-14-7-8-15-31/h5-6,9-13,16,21H,7-8,14-15,17-18H2,1-4H3,(H2,29,30,37).
What are the key properties of 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 505.62 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 21201904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).