N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide

C27H28N2O4 — CID 52795717

IUPACN-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCC(C)(CNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N2O4/c1-27(2,21-13-14-23-24(15-21)33-18-32-23)17-28-25(30)16-22(19-9-5-3-6-10-19)29-26(31)20-11-7-4-8-12-20/h3-15,22H,16-18H2,1-2H3,(H,28,30)(H,29,31)/t22-/m1/s1
InChIKeyKALSUBMYGZSDSW-JOCHJYFZSA-N
MW444.53 g/mol
LogP4.37
Rot. Bonds8

About N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide

N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 52795717) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID52795717
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC NameN-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCC(C)(CNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N2O4/c1-27(2,21-13-14-23-24(15-21)33-18-32-23)17-28-25(30)16-22(19-9-5-3-6-10-19)29-26(31)20-11-7-4-8-12-20/h3-15,22H,16-18H2,1-2H3,(H,28,30)(H,29,31)/t22-/m1/s1
InChIKeyKALSUBMYGZSDSW-JOCHJYFZSA-N
XLogP4.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide 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

3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
N-[(1R)-3-[[2-(dimethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9480729
N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119431387
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4303298
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide (CID 52795717) is N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide is CC(C)(CNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is KALSUBMYGZSDSW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-27(2,21-13-14-23-24(15-21)33-18-32-23)17-28-25(30)16-22(19-9-5-3-6-10-19)29-26(31)20-11-7-4-8-12-20/h3-15,22H,16-18H2,1-2H3,(H,28,30)(H,29,31)/t22-/m1/s1.
What are the key properties of N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide?
N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 444.53 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 52795717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).