5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid

C24H27N3O4 — CID 142005605

IUPAC5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H27N3O4/c1-15(2)13-17(14-20(28)29)23(30)26-22-24(31)27(3)19-12-8-7-11-18(19)21(25-22)16-9-5-4-6-10-16/h4-12,15,17,22H,13-14H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyWJMVYTNUNJKUTI-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.08
Rot. Bonds7

About 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid

5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid (PubChem CID 142005605) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
PubChem CID142005605
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H27N3O4/c1-15(2)13-17(14-20(28)29)23(30)26-22-24(31)27(3)19-12-8-7-11-18(19)21(25-22)16-9-5-4-6-10-16/h4-12,15,17,22H,13-14H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyWJMVYTNUNJKUTI-UHFFFAOYSA-N
XLogP3.08
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
CID 142005612
N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide
CID 142005664
3-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 22984545
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
N-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 10209246
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene
CID 142097490
methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
CID 59976831
(2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide
CID 142005636
5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid
CID 142005649

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid (CID 142005605) is 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid is CC(C)CC(CC(=O)O)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid?
The InChIKey is WJMVYTNUNJKUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(2)13-17(14-20(28)29)23(30)26-22-24(31)27(3)19-12-8-7-11-18(19)21(25-22)16-9-5-4-6-10-16/h4-12,15,17,22H,13-14H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid?
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid is sourced from PubChem (CID 142005605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).