(2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide

C32H42F4N4O5S — CID 118373866

IUPAC(2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](NO)C(=O)Nc2cccc(C(F)(F)F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1
InChIInChI=1S/C32H42F4N4O5S/c1-19-15-22(16-20(2)45-19)29(21-8-10-23(33)11-9-21)30(39-42)31(41)38-28-7-3-6-27(32(34,35)36)26(28)13-12-25-17-37-24-5-4-14-46(43,44)40(25)18-24/h3,6-11,19-20,22,24-25,29-30,37,39,42H,4-5,12-18H2,1-2H3,(H,38,41)/t19-,20+,22?,24-,25+,29+,30+/m1/s1
InChIKeyJHVZGNQHVMQTCB-YLYUINDLSA-N
MW670.77 g/mol
LogP4.82
Rot. Bonds9

About (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide

(2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide (PubChem CID 118373866) has the molecular formula C32H42F4N4O5S and a molecular weight of 670.77 g/mol. Its IUPAC name is (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide
PubChem CID118373866
Molecular FormulaC32H42F4N4O5S
Molecular Weight670.77 g/mol
Exact Mass670.28
IUPAC Name(2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](NO)C(=O)Nc2cccc(C(F)(F)F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1
InChIInChI=1S/C32H42F4N4O5S/c1-19-15-22(16-20(2)45-19)29(21-8-10-23(33)11-9-21)30(39-42)31(41)38-28-7-3-6-27(32(34,35)36)26(28)13-12-25-17-37-24-5-4-14-46(43,44)40(25)18-24/h3,6-11,19-20,22,24-25,29-30,37,39,42H,4-5,12-18H2,1-2H3,(H,38,41)/t19-,20+,22?,24-,25+,29+,30+/m1/s1
InChIKeyJHVZGNQHVMQTCB-YLYUINDLSA-N
XLogP4.82
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.77
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide with MolForge

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Related Compounds

(2S,3R)-2-amino-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methyl-piperazin-2-yl]ethyl]-3-fluoro-phenyl]-3-(4-fluorophenyl)-3-tetrahydropyran-4-yl-propanamide
CID 117852872
methyl N-[(1S,2R)-1-[[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methyl-piperazin-2-yl]ethyl]-3-fluoro-phenyl]carbamoyl]-2-(4-fluorophenyl)-2-tetrahydropyran-4-yl-ethyl]carbamate
CID 117852879
(2S,3R)-2-amino-N-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonyl-piperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-tetrahydropyran-4-yl-propanamide
CID 117853007
(2S,3R)-2-amino-N-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methyl-piperazin-2-yl]ethyl]-3-fluoro-phenyl]-3-[(2R,6S)-2,6-dimethyltetrahydropyran-4-yl]-3-(4-fluorophenyl)propanamide
CID 117853133
(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyltetrahydropyran-4-yl]-N-[3-fluoro-2-[2-[(2S,6R)-1-(4-fluorophenyl)sulfonyl-6-methyl-piperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 121388540
(2S,3R)-2-amino-N-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)-3-(oxan-4-yl)propanamide
CID 117852973
(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[3-fluoro-2-[2-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 117853141
[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-5-fluoroanilino]-3-(2,6-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
CID 118366864
[1-(4-Chlorophenyl)-3-[2-[2-(2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propan-2-yl]carbamic acid
CID 118366877
[1-(4-Chlorophenyl)-3-[2-[2-(2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamic acid
CID 118366904
[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
CID 118366906
(2S)-2-amino-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[[(6R)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]methyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
CID 118373504

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide?
The IUPAC name of (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide (CID 118373866) is (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide.
What is the SMILES notation for (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide?
The canonical SMILES for (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide is C[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](NO)C(=O)Nc2cccc(C(F)(F)F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1.
What is the InChIKey of (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide?
The InChIKey is JHVZGNQHVMQTCB-YLYUINDLSA-N. The full InChI is InChI=1S/C32H42F4N4O5S/c1-19-15-22(16-20(2)45-19)29(21-8-10-23(33)11-9-21)30(39-42)31(41)38-28-7-3-6-27(32(34,35)36)26(28)13-12-25-17-37-24-5-4-14-46(43,44)40(25)18-24/h3,6-11,19-20,22,24-25,29-30,37,39,42H,4-5,12-18H2,1-2H3,(H,38,41)/t19-,20+,22?,24-,25+,29+,30+/m1/s1.
What are the key properties of (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide?
(2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide has a molecular weight of 670.77 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-(hydroxyamino)propanamide is sourced from PubChem (CID 118373866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).