N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

C25H32N4O3 — CID 90041007

IUPACN-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C25H32N4O3/c1-16(2)21(28-23(30)17(3)26-4)25(32)29-15-19-12-8-9-13-20(19)22(29)24(31)27-14-18-10-6-5-7-11-18/h5-13,16-17,21-22,26H,14-15H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyDWYXOSQSORZHMJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.13
Rot. Bonds8

About N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 90041007) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID90041007
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C25H32N4O3/c1-16(2)21(28-23(30)17(3)26-4)25(32)29-15-19-12-8-9-13-20(19)22(29)24(31)27-14-18-10-6-5-7-11-18/h5-13,16-17,21-22,26H,14-15H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyDWYXOSQSORZHMJ-UHFFFAOYSA-N
XLogP2.13
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide 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

2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041381
N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 118252533
(1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide
CID 118252520
N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 123498760
(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(1S)-1-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)acetyl]-1,3-dihydroisoindol-2-yl]butan-2-yl]propanamide
CID 158454732
N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681579
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 73294730
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
CID 118252513
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681586
(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 73294732

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (CID 90041007) is N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is DWYXOSQSORZHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-16(2)21(28-23(30)17(3)26-4)25(32)29-15-19-12-8-9-13-20(19)22(29)24(31)27-14-18-10-6-5-7-11-18/h5-13,16-17,21-22,26H,14-15H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 90041007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).