(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

C30H37N3O4S — CID 70931104

IUPAC(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
SMILESO=C(NCC1=NC(Cc2ccccc2)CS1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C30H37N3O4S/c34-27(29(36)31-18-25-32-23(19-38-25)17-20-9-3-1-4-10-20)28(35)30(37)33-16-15-21-11-7-8-14-24(21)26(33)22-12-5-2-6-13-22/h1,3-4,7-11,14,22-23,26-28,34-35H,2,5-6,12-13,15-19H2,(H,31,36)/t23?,26?,27-,28-/m1/s1
InChIKeyJOMJGFREFOFKMT-ZOSNSLACSA-N
MW535.71 g/mol
LogP3.29
Rot. Bonds8

About (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

(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 (PubChem CID 70931104) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70931104
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name(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
SMILESO=C(NCC1=NC(Cc2ccccc2)CS1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C30H37N3O4S/c34-27(29(36)31-18-25-32-23(19-38-25)17-20-9-3-1-4-10-20)28(35)30(37)33-16-15-21-11-7-8-14-24(21)26(33)22-12-5-2-6-13-22/h1,3-4,7-11,14,22-23,26-28,34-35H,2,5-6,12-13,15-19H2,(H,31,36)/t23?,26?,27-,28-/m1/s1
InChIKeyJOMJGFREFOFKMT-ZOSNSLACSA-N
XLogP3.29
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCC1=NC(Cc2ccccc2)CS1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is JOMJGFREFOFKMT-ZOSNSLACSA-N. The full InChI is InChI=1S/C30H37N3O4S/c34-27(29(36)31-18-25-32-23(19-38-25)17-20-9-3-1-4-10-20)28(35)30(37)33-16-15-21-11-7-8-14-24(21)26(33)22-12-5-2-6-13-22/h1,3-4,7-11,14,22-23,26-28,34-35H,2,5-6,12-13,15-19H2,(H,31,36)/t23?,26?,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.71 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70931104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).