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

C24H31ClN4O3 — CID 90040899

IUPAC2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)Nc1ccccc1)C(C)C.Cl
InChIInChI=1S/C24H30N4O3.ClH/c1-15(2)20(27-22(29)16(3)25-4)24(31)28-14-17-10-8-9-13-19(17)21(28)23(30)26-18-11-6-5-7-12-18;/h5-13,15-16,20-21,25H,14H2,1-4H3,(H,26,30)(H,27,29);1H
InChIKeyMXSBKGWBIRWEIZ-UHFFFAOYSA-N
MW458.99 g/mol
LogP2.88
Rot. Bonds7

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

2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride (PubChem CID 90040899) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
PubChem CID90040899
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)Nc1ccccc1)C(C)C.Cl
InChIInChI=1S/C24H30N4O3.ClH/c1-15(2)20(27-22(29)16(3)25-4)24(31)28-14-17-10-8-9-13-19(17)21(28)23(30)26-18-11-6-5-7-12-18;/h5-13,15-16,20-21,25H,14H2,1-4H3,(H,26,30)(H,27,29);1H
InChIKeyMXSBKGWBIRWEIZ-UHFFFAOYSA-N
XLogP2.88
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041381
N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041007
(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
N-isoquinolin-1-yl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 118252533
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
(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)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681586
(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
CID 118252507
(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 2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
The IUPAC name of 2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride (CID 90040899) is 2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride.
What is the SMILES notation for 2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
The canonical SMILES for 2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)Nc1ccccc1)C(C)C.Cl.
What is the InChIKey of 2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
The InChIKey is MXSBKGWBIRWEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3.ClH/c1-15(2)20(27-22(29)16(3)25-4)24(31)28-14-17-10-8-9-13-19(17)21(28)23(30)26-18-11-6-5-7-12-18;/h5-13,15-16,20-21,25H,14H2,1-4H3,(H,26,30)(H,27,29);1H.
What are the key properties of 2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride?
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride is sourced from PubChem (CID 90040899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).