3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene

C28H37N3O4 — CID 142097490

IUPAC3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene
SMILESC=CC.CC(C)CC(C)CC(=O)O.CN1C(=O)C(NC=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H15N3O2.C8H16O2.C3H6/c1-20-14-10-6-5-9-13(14)15(12-7-3-2-4-8-12)19-16(17(20)22)18-11-21;1-6(2)4-7(3)5-8(9)10;1-3-2/h2-11,16H,1H3,(H,18,21);6-7H,4-5H2,1-3H3,(H,9,10);3H,1H2,2H3
InChIKeyULPZRAFSIHQVLL-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.91
Rot. Bonds7

About 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene

3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene (PubChem CID 142097490) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene.

Molecular Properties

Compound Name3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene
PubChem CID142097490
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene
SMILESC=CC.CC(C)CC(C)CC(=O)O.CN1C(=O)C(NC=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H15N3O2.C8H16O2.C3H6/c1-20-14-10-6-5-9-13(14)15(12-7-3-2-4-8-12)19-16(17(20)22)18-11-21;1-6(2)4-7(3)5-8(9)10;1-3-2/h2-11,16H,1H3,(H,18,21);6-7H,4-5H2,1-3H3,(H,9,10);3H,1H2,2H3
InChIKeyULPZRAFSIHQVLL-UHFFFAOYSA-N
XLogP4.91
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
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
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)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
CID 142005612
3-(bromoamino)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 89225778
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
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
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
CID 59714657
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
CID 14208220

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene?
The IUPAC name of 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene (CID 142097490) is 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene.
What is the SMILES notation for 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene?
The canonical SMILES for 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene is C=CC.CC(C)CC(C)CC(=O)O.CN1C(=O)C(NC=O)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene?
The InChIKey is ULPZRAFSIHQVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.C8H16O2.C3H6/c1-20-14-10-6-5-9-13(14)15(12-7-3-2-4-8-12)19-16(17(20)22)18-11-21;1-6(2)4-7(3)5-8(9)10;1-3-2/h2-11,16H,1H3,(H,18,21);6-7H,4-5H2,1-3H3,(H,9,10);3H,1H2,2H3.
What are the key properties of 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene?
3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene has a molecular weight of 479.62 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene is sourced from PubChem (CID 142097490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).