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

C21H23BrN2O4 — CID 23585703

IUPAC(2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O4/c1-13(14-6-8-17(22)9-7-14)23-20(27)18(25)19(26)21(28)24-11-10-15-4-2-3-5-16(15)12-24/h2-9,13,18-19,25-26H,10-12H2,1H3,(H,23,27)/t13?,18-,19-/m1/s1
InChIKeyQYADPDGLPUFSOP-GFWLXOEUSA-N
MW447.33 g/mol
LogP1.93
Rot. Bonds5

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

(2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide (PubChem CID 23585703) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is (2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide
PubChem CID23585703
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name(2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O4/c1-13(14-6-8-17(22)9-7-14)23-20(27)18(25)19(26)21(28)24-11-10-15-4-2-3-5-16(15)12-24/h2-9,13,18-19,25-26H,10-12H2,1H3,(H,23,27)/t13?,18-,19-/m1/s1
InChIKeyQYADPDGLPUFSOP-GFWLXOEUSA-N
XLogP1.93
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide (CID 23585703) is (2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide is CC(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1.
What is the InChIKey of (2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is QYADPDGLPUFSOP-GFWLXOEUSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-13(14-6-8-17(22)9-7-14)23-20(27)18(25)19(26)21(28)24-11-10-15-4-2-3-5-16(15)12-24/h2-9,13,18-19,25-26H,10-12H2,1H3,(H,23,27)/t13?,18-,19-/m1/s1.
What are the key properties of (2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 447.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 23585703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).