(1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid

C21H25N3O6S — CID 121303539

IUPAC(1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC[C@H]1c2ccc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1C(=O)O
InChIInChI=1S/C21H25N3O6S/c1-3-19-16-7-5-13(9-14(16)11-24(19)21(27)28)20(26)23-18(12-25)17-8-6-15(10-22-17)31(29,30)4-2/h5-10,18-19,25H,3-4,11-12H2,1-2H3,(H,23,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyQSPUAFPIERPOBR-OALUTQOASA-N
MW447.51 g/mol
LogP2.28
Rot. Bonds7

About (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid

(1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 121303539) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID121303539
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name(1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC[C@H]1c2ccc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1C(=O)O
InChIInChI=1S/C21H25N3O6S/c1-3-19-16-7-5-13(9-14(16)11-24(19)21(27)28)20(26)23-18(12-25)17-8-6-15(10-22-17)31(29,30)4-2/h5-10,18-19,25H,3-4,11-12H2,1-2H3,(H,23,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyQSPUAFPIERPOBR-OALUTQOASA-N
XLogP2.28
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid 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

(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 135301504
4-ethyl-N-[1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 153327510
(1S)-1-ethyl-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-3-hydroxypropyl]-2-[(4-methylcyclohexyl)methyl]-1,3-dihydroisoindole-5-carboxamide;sulfane
CID 158820477
(1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121308111
(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 126707991
(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 135332825
(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 150395436
(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139540322
N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646514
N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide
CID 156773836
2-[(2-cyanophenyl)methyl]-3-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-1-benzofuran-6-carboxamide
CID 155259185
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 121303549

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid (CID 121303539) is (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid is CC[C@H]1c2ccc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1C(=O)O.
What is the InChIKey of (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is QSPUAFPIERPOBR-OALUTQOASA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-3-19-16-7-5-13(9-14(16)11-24(19)21(27)28)20(26)23-18(12-25)17-8-6-15(10-22-17)31(29,30)4-2/h5-10,18-19,25H,3-4,11-12H2,1-2H3,(H,23,26)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid?
(1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethyl-5-[[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 121303539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).