(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide

C26H30F2N4O3 — CID 118252507

IUPAC(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C26H30F2N4O3/c1-15(29-2)24(33)30-21(16-8-3-4-9-16)26(35)32-14-17-10-5-6-11-18(17)23(32)25(34)31-22-19(27)12-7-13-20(22)28/h5-7,10-13,15-16,21,23,29H,3-4,8-9,14H2,1-2H3,(H,30,33)(H,31,34)/t15?,21?,23-/m0/s1
InChIKeyCVWDCEZKVJVZSZ-UFSREQLQSA-N
MW484.55 g/mol
LogP3.27
Rot. Bonds7

About (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide

(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 118252507) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID118252507
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCCC1
InChIInChI=1S/C26H30F2N4O3/c1-15(29-2)24(33)30-21(16-8-3-4-9-16)26(35)32-14-17-10-5-6-11-18(17)23(32)25(34)31-22-19(27)12-7-13-20(22)28/h5-7,10-13,15-16,21,23,29H,3-4,8-9,14H2,1-2H3,(H,30,33)(H,31,34)/t15?,21?,23-/m0/s1
InChIKeyCVWDCEZKVJVZSZ-UFSREQLQSA-N
XLogP3.27
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040532
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041381
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
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
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 123498760
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
CID 118252513
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 73295228
(1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
CID 90041244
(1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90041291

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide (CID 118252507) is (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCCC1.
What is the InChIKey of (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is CVWDCEZKVJVZSZ-UFSREQLQSA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-15(29-2)24(33)30-21(16-8-3-4-9-16)26(35)32-14-17-10-5-6-11-18(17)23(32)25(34)31-22-19(27)12-7-13-20(22)28/h5-7,10-13,15-16,21,23,29H,3-4,8-9,14H2,1-2H3,(H,30,33)(H,31,34)/t15?,21?,23-/m0/s1.
What are the key properties of (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide?
(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 118252507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).