(2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide

C22H28N2O4S — CID 70329576

IUPAC(2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCCC1CC=CS1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1C1CC1
InChIInChI=1S/C22H28N2O4S/c25-19(21(27)23-11-9-16-5-3-13-29-16)20(26)22(28)24-12-10-14-4-1-2-6-17(14)18(24)15-7-8-15/h1-4,6,13,15-16,18-20,25-26H,5,7-12H2,(H,23,27)/t16?,18?,19-,20-/m1/s1
InChIKeyNZNAVBDIRFSIEV-PEVDHWGLSA-N
MW416.54 g/mol
LogP1.77
Rot. Bonds7

About (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 70329576) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID70329576
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCCC1CC=CS1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1C1CC1
InChIInChI=1S/C22H28N2O4S/c25-19(21(27)23-11-9-16-5-3-13-29-16)20(26)22(28)24-12-10-14-4-1-2-6-17(14)18(24)15-7-8-15/h1-4,6,13,15-16,18-20,25-26H,5,7-12H2,(H,23,27)/t16?,18?,19-,20-/m1/s1
InChIKeyNZNAVBDIRFSIEV-PEVDHWGLSA-N
XLogP1.77
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
CID 70329892
(2R,3R)-N-[(4-benzyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 70931104
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396467
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone
CID 70923031
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone
CID 59396251
(2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[(1R)-1-(3-fluorocyclohexyl)-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxobutanamide
CID 143478897
1-[5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68771456
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-hydroxyoxan-4-yl)methylamino]ethanone
CID 59396279
N-[3-oxo-3-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 110354331
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide (CID 70329576) is (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCCC1CC=CS1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1C1CC1.
What is the InChIKey of (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is NZNAVBDIRFSIEV-PEVDHWGLSA-N. The full InChI is InChI=1S/C22H28N2O4S/c25-19(21(27)23-11-9-16-5-3-13-29-16)20(26)22(28)24-12-10-14-4-1-2-6-17(14)18(24)15-7-8-15/h1-4,6,13,15-16,18-20,25-26H,5,7-12H2,(H,23,27)/t16?,18?,19-,20-/m1/s1.
What are the key properties of (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 416.54 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 70329576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).