(2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C24H28N6O4S — CID 54584805

IUPAC(2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc([C@H]2C[C@@H]3C[C@@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C24H28N6O4S/c1-13(14-4-6-16(7-5-14)29-9-3-8-26-29)27-22(33)20(31)21(32)23(34)30-18-10-15(18)11-19(30)17-12-35-24(25-2)28-17/h3-9,12-13,15,18-21,31-32H,10-11H2,1-2H3,(H,25,28)(H,27,33)/t13-,15+,18+,19-,20-,21-/m1/s1
InChIKeyMGJFSYHPCJKUCF-RJCGINTCSA-N
MW496.59 g/mol
LogP1.63
Rot. Bonds8

About (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54584805) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54584805
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name(2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc([C@H]2C[C@@H]3C[C@@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C24H28N6O4S/c1-13(14-4-6-16(7-5-14)29-9-3-8-26-29)27-22(33)20(31)21(32)23(34)30-18-10-15(18)11-19(30)17-12-35-24(25-2)28-17/h3-9,12-13,15,18-21,31-32H,10-11H2,1-2H3,(H,25,28)(H,27,33)/t13-,15+,18+,19-,20-,21-/m1/s1
InChIKeyMGJFSYHPCJKUCF-RJCGINTCSA-N
XLogP1.63
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide 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

(2R,3R)-2,3-dihydroxy-4-oxo-4-[(3R,5R)-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 89112078
(2R,3R)-4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 70329293
(3R)-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydroxy-N-methyl-N'-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanediamide
CID 71188262
(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 59365210
(2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-3,4-dihydropyrazol-5-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 70931085
(2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 143154004
tert-butyl (1R,3S,5R)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 88893435
N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide
CID 123288637
3-amino-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 120501837
(2R,3R,6S)-2,3-dihydroxy-1-[(1R)-1-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-pyrazol-1-ylphenyl)heptane-1,4-dione
CID 123849405
2-(1-hydroxycyclopentyl)-N-[1-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 111540891
(2S,4S)-2-methyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120636935

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54584805) is (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CNc1nc([C@H]2C[C@@H]3C[C@@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is MGJFSYHPCJKUCF-RJCGINTCSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-13(14-4-6-16(7-5-14)29-9-3-8-26-29)27-22(33)20(31)21(32)23(34)30-18-10-15(18)11-19(30)17-12-35-24(25-2)28-17/h3-9,12-13,15,18-21,31-32H,10-11H2,1-2H3,(H,25,28)(H,27,33)/t13-,15+,18+,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 496.59 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-[(1S,3R,5S)-3-[2-(methylamino)-1,3-thiazol-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54584805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).