[(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea

C15H20N4O3 — CID 155962110

IUPAC[(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C15H20N4O3/c1-9(2)13(18-15(16)22)14(21)19-7-10-5-3-4-6-11(10)17-12(20)8-19/h3-6,9,13H,7-8H2,1-2H3,(H,17,20)(H3,16,18,22)/t13-/m0/s1
InChIKeyIPAOYKXYUMRVKG-ZDUSSCGKSA-N
MW304.35 g/mol
LogP0.66
Rot. Bonds3

About [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea

[(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea (PubChem CID 155962110) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea
PubChem CID155962110
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name[(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C15H20N4O3/c1-9(2)13(18-15(16)22)14(21)19-7-10-5-3-4-6-11(10)17-12(20)8-19/h3-6,9,13H,7-8H2,1-2H3,(H,17,20)(H3,16,18,22)/t13-/m0/s1
InChIKeyIPAOYKXYUMRVKG-ZDUSSCGKSA-N
XLogP0.66
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea (CID 155962110) is [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea is CC(C)[C@H](NC(N)=O)C(=O)N1CC(=O)Nc2ccccc2C1.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea?
The InChIKey is IPAOYKXYUMRVKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-9(2)13(18-15(16)22)14(21)19-7-10-5-3-4-6-11(10)17-12(20)8-19/h3-6,9,13H,7-8H2,1-2H3,(H,17,20)(H3,16,18,22)/t13-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea?
[(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea has a molecular weight of 304.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)butan-2-yl]urea is sourced from PubChem (CID 155962110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).