(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

C29H32FN3O4S — CID 143478897

IUPAC(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
SMILESO=C(NCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2[C@H]1C1CCCC(F)C1
InChIInChI=1S/C29H32FN3O4S/c30-21-11-6-10-19(14-21)25-23-12-5-4-9-20(23)16-33(25)29(37)27(35)26(34)28(36)31-15-24-32-22(17-38-24)13-18-7-2-1-3-8-18/h1-5,7-9,12,17,19,21,25-27,34-35H,6,10-11,13-16H2,(H,31,36)/t19?,21?,25-,26-,27-/m1/s1
InChIKeyAVLPSKVVHJTMMN-WRSNTVNJSA-N
MW537.66 g/mol
LogP3.68
Rot. Bonds8

About (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

(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 (PubChem CID 143478897) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143478897
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC Name(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
SMILESO=C(NCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2[C@H]1C1CCCC(F)C1
InChIInChI=1S/C29H32FN3O4S/c30-21-11-6-10-19(14-21)25-23-12-5-4-9-20(23)16-33(25)29(37)27(35)26(34)28(36)31-15-24-32-22(17-38-24)13-18-7-2-1-3-8-18/h1-5,7-9,12,17,19,21,25-27,34-35H,6,10-11,13-16H2,(H,31,36)/t19?,21?,25-,26-,27-/m1/s1
InChIKeyAVLPSKVVHJTMMN-WRSNTVNJSA-N
XLogP3.68
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2[C@H]1C1CCCC(F)C1.
What is the InChIKey of (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?
The InChIKey is AVLPSKVVHJTMMN-WRSNTVNJSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c30-21-11-6-10-19(14-21)25-23-12-5-4-9-20(23)16-33(25)29(37)27(35)26(34)28(36)31-15-24-32-22(17-38-24)13-18-7-2-1-3-8-18/h1-5,7-9,12,17,19,21,25-27,34-35H,6,10-11,13-16H2,(H,31,36)/t19?,21?,25-,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.66 g/mol, XLogP of 3.68, 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-1,3-thiazol-2-yl)methyl]-4-[(1R)-1-(3-fluorocyclohexyl)-1,3-dihydroisoindol-2-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 143478897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).