(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

C29H37N3O3 — CID 158454732

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Cc1cccc2c1CCCC2)C(C)C
InChIInChI=1S/C29H37N3O3/c1-18(2)26(31-28(34)19(3)30-4)29(35)32-17-22-11-6-8-15-24(22)27(32)25(33)16-21-13-9-12-20-10-5-7-14-23(20)21/h6,8-9,11-13,15,18-19,26-27,30H,5,7,10,14,16-17H2,1-4H3,(H,31,34)/t19-,26-,27-/m0/s1
InChIKeyHEKVNKJKPUHONK-DOYMOWJKSA-N
MW475.63 g/mol
LogP3.51
Rot. Bonds8

About (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

(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 (PubChem CID 158454732) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158454732
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Cc1cccc2c1CCCC2)C(C)C
InChIInChI=1S/C29H37N3O3/c1-18(2)26(31-28(34)19(3)30-4)29(35)32-17-22-11-6-8-15-24(22)27(32)25(33)16-21-13-9-12-20-10-5-7-14-23(20)21/h6,8-9,11-13,15,18-19,26-27,30H,5,7,10,14,16-17H2,1-4H3,(H,31,34)/t19-,26-,27-/m0/s1
InChIKeyHEKVNKJKPUHONK-DOYMOWJKSA-N
XLogP3.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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

(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-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041007
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-(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
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
(4S)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-4-carboxamide
CID 11502879
N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681586

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Cc1cccc2c1CCCC2)C(C)C.
What is the InChIKey of (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?
The InChIKey is HEKVNKJKPUHONK-DOYMOWJKSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-18(2)26(31-28(34)19(3)30-4)29(35)32-17-22-11-6-8-15-24(22)27(32)25(33)16-21-13-9-12-20-10-5-7-14-23(20)21/h6,8-9,11-13,15,18-19,26-27,30H,5,7,10,14,16-17H2,1-4H3,(H,31,34)/t19-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.63 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158454732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).