[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

C21H23N3O6S — CID 55927525

IUPAC[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23N3O6S/c1-14-12-19(25)22-17-10-6-7-11-18(17)24(14)20(26)13-30-21(27)15(2)23-31(28,29)16-8-4-3-5-9-16/h3-11,14-15,23H,12-13H2,1-2H3,(H,22,25)/t14?,15-/m0/s1
InChIKeyNACDEHDNAFTMNJ-LOACHALJSA-N
MW445.50 g/mol
LogP1.66
Rot. Bonds6

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55927525) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55927525
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23N3O6S/c1-14-12-19(25)22-17-10-6-7-11-18(17)24(14)20(26)13-30-21(27)15(2)23-31(28,29)16-8-4-3-5-9-16/h3-11,14-15,23H,12-13H2,1-2H3,(H,22,25)/t14?,15-/m0/s1
InChIKeyNACDEHDNAFTMNJ-LOACHALJSA-N
XLogP1.66
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 30926748
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55357896
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 55367548
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-cyclohexylideneacetate
CID 97022687
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 47006787
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 43023413
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928321
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326752

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (CID 55927525) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is CC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is NACDEHDNAFTMNJ-LOACHALJSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-14-12-19(25)22-17-10-6-7-11-18(17)24(14)20(26)13-30-21(27)15(2)23-31(28,29)16-8-4-3-5-9-16/h3-11,14-15,23H,12-13H2,1-2H3,(H,22,25)/t14?,15-/m0/s1.
What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 445.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55927525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).