2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide

C31H29N3O3 — CID 155199062

IUPAC2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide
SMILESCc1ccc2ccccc2c1CN1C(=O)C(NC(=O)C(C)C)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H29N3O3/c1-20(2)29(35)32-28-30(36)33(19-25-21(3)17-18-22-11-7-8-14-24(22)25)26-15-9-10-16-27(26)34(31(28)37)23-12-5-4-6-13-23/h4-18,20,28H,19H2,1-3H3,(H,32,35)
InChIKeyQKNMVVDUJSVTGK-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.50
Rot. Bonds5

About 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide

2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 155199062) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide
PubChem CID155199062
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide
SMILESCc1ccc2ccccc2c1CN1C(=O)C(NC(=O)C(C)C)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H29N3O3/c1-20(2)29(35)32-28-30(36)33(19-25-21(3)17-18-22-11-7-8-14-24(22)25)26-15-9-10-16-27(26)34(31(28)37)23-12-5-4-6-13-23/h4-18,20,28H,19H2,1-3H3,(H,32,35)
InChIKeyQKNMVVDUJSVTGK-UHFFFAOYSA-N
XLogP5.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
CID 118292625
(3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide
CID 118077219
N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride
CID 118077290
2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
CID 118077108
(2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide
CID 171838432
(2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 72712339
4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid
CID 118076967
(2S)-2-(methylamino)-N-[(3S)-1-(4-methylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 118076993
(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 155739735
5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid;hydrochloride
CID 118076634
(2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide
CID 147759096
(2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077413

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide?
The IUPAC name of 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide (CID 155199062) is 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide?
The canonical SMILES for 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide is Cc1ccc2ccccc2c1CN1C(=O)C(NC(=O)C(C)C)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide?
The InChIKey is QKNMVVDUJSVTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-20(2)29(35)32-28-30(36)33(19-25-21(3)17-18-22-11-7-8-14-24(22)25)26-15-9-10-16-27(26)34(31(28)37)23-12-5-4-6-13-23/h4-18,20,28H,19H2,1-3H3,(H,32,35).
What are the key properties of 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide?
2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 491.59 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[(2-methylnaphthalen-1-yl)methyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 155199062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).