(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid

C28H40FN5O5 — CID 156707796

IUPAC(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid
SMILESCCC(=O)N[C@@H](C(=O)O)[C@@H](C)c1ccc(NC(O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C28H40FN5O5/c1-5-23(35)32-24(28(38)39)17(4)19-11-12-21(20(29)15-19)31-27(37)25(18-9-7-16(3)8-10-18)33-26(36)22-13-14-30-34(22)6-2/h11-18,24-25,27,31,37H,5-10H2,1-4H3,(H,32,35)(H,33,36)(H,38,39)/t16?,17-,18?,24+,25-,27?/m0/s1
InChIKeyHYPBDERLXKCQNA-DULWVAEBSA-N
MW545.66 g/mol
LogP3.48
Rot. Bonds12

About (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid

(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid (PubChem CID 156707796) has the molecular formula C28H40FN5O5 and a molecular weight of 545.66 g/mol. Its IUPAC name is (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid
PubChem CID156707796
Molecular FormulaC28H40FN5O5
Molecular Weight545.66 g/mol
Exact Mass545.30
IUPAC Name(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid
SMILESCCC(=O)N[C@@H](C(=O)O)[C@@H](C)c1ccc(NC(O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C28H40FN5O5/c1-5-23(35)32-24(28(38)39)17(4)19-11-12-21(20(29)15-19)31-27(37)25(18-9-7-16(3)8-10-18)33-26(36)22-13-14-30-34(22)6-2/h11-18,24-25,27,31,37H,5-10H2,1-4H3,(H,32,35)(H,33,36)(H,38,39)/t16?,17-,18?,24+,25-,27?/m0/s1
InChIKeyHYPBDERLXKCQNA-DULWVAEBSA-N
XLogP3.48
TPSA145.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid 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

N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide
CID 154677233
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160689
N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160697
2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 154677605
2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 169160678
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160700
N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155025075
N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 177144549
2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154677630
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 170228427
N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160783
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 169160656

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid?
The IUPAC name of (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid (CID 156707796) is (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid.
What is the SMILES notation for (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid?
The canonical SMILES for (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid is CCC(=O)N[C@@H](C(=O)O)[C@@H](C)c1ccc(NC(O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid?
The InChIKey is HYPBDERLXKCQNA-DULWVAEBSA-N. The full InChI is InChI=1S/C28H40FN5O5/c1-5-23(35)32-24(28(38)39)17(4)19-11-12-21(20(29)15-19)31-27(37)25(18-9-7-16(3)8-10-18)33-26(36)22-13-14-30-34(22)6-2/h11-18,24-25,27,31,37H,5-10H2,1-4H3,(H,32,35)(H,33,36)(H,38,39)/t16?,17-,18?,24+,25-,27?/m0/s1.
What are the key properties of (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid?
(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid has a molecular weight of 545.66 g/mol, XLogP of 3.48, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid is sourced from PubChem (CID 156707796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).