4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C30H36N2O4 — CID 92654622

IUPAC4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H36N2O4/c1-18(2)27(29(34)31-16-19-3-8-25-26(12-19)36-17-35-25)32-28(33)23-4-6-24(7-5-23)30-13-20-9-21(14-30)11-22(10-20)15-30/h3-8,12,18,20-22,27H,9-11,13-17H2,1-2H3,(H,31,34)(H,32,33)/t20?,21?,22?,27-,30?/m1/s1
InChIKeyYPDZWNCZQBCJGO-HZKFARACSA-N
MW488.63 g/mol
LogP4.95
Rot. Bonds7

About 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 92654622) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID92654622
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H36N2O4/c1-18(2)27(29(34)31-16-19-3-8-25-26(12-19)36-17-35-25)32-28(33)23-4-6-24(7-5-23)30-13-20-9-21(14-30)11-22(10-20)15-30/h3-8,12,18,20-22,27H,9-11,13-17H2,1-2H3,(H,31,34)(H,32,33)/t20?,21?,22?,27-,30?/m1/s1
InChIKeyYPDZWNCZQBCJGO-HZKFARACSA-N
XLogP4.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]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

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 46505966
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 26006198
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55334776
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 17478620
methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 92654575
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3879727
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 93144013

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 92654622) is 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YPDZWNCZQBCJGO-HZKFARACSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-18(2)27(29(34)31-16-19-3-8-25-26(12-19)36-17-35-25)32-28(33)23-4-6-24(7-5-23)30-13-20-9-21(14-30)11-22(10-20)15-30/h3-8,12,18,20-22,27H,9-11,13-17H2,1-2H3,(H,31,34)(H,32,33)/t20?,21?,22?,27-,30?/m1/s1.
What are the key properties of 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 488.63 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 92654622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).