[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid

C32H41F3N4O6S — CID 126664526

IUPAC[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid
SMILESCOC1CCC([C@H](c2ccc(F)cc2)[C@H](NC(=O)O)C(=O)Nc2ccc(F)c(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C32H41F3N4O6S/c1-45-24-11-6-20(7-12-24)28(19-4-8-21(33)9-5-19)30(38-32(41)42)31(40)37-27-15-14-26(34)29(35)25(27)13-10-23-17-36-22-3-2-16-46(43,44)39(23)18-22/h4-5,8-9,14-15,20,22-24,28,30,36,38H,2-3,6-7,10-13,16-18H2,1H3,(H,37,40)(H,41,42)/t20?,22-,23+,24?,28+,30+/m1/s1
InChIKeyUDXYZSGAZLUSCM-KJETUDAKSA-N
MW666.76 g/mol
LogP4.37
Rot. Bonds10

About [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid

[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 126664526) has the molecular formula C32H41F3N4O6S and a molecular weight of 666.76 g/mol. Its IUPAC name is [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID126664526
Molecular FormulaC32H41F3N4O6S
Molecular Weight666.76 g/mol
Exact Mass666.27
IUPAC Name[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid
SMILESCOC1CCC([C@H](c2ccc(F)cc2)[C@H](NC(=O)O)C(=O)Nc2ccc(F)c(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C32H41F3N4O6S/c1-45-24-11-6-20(7-12-24)28(19-4-8-21(33)9-5-19)30(38-32(41)42)31(40)37-27-15-14-26(34)29(35)25(27)13-10-23-17-36-22-3-2-16-46(43,44)39(23)18-22/h4-5,8-9,14-15,20,22-24,28,30,36,38H,2-3,6-7,10-13,16-18H2,1H3,(H,37,40)(H,41,42)/t20?,22-,23+,24?,28+,30+/m1/s1
InChIKeyUDXYZSGAZLUSCM-KJETUDAKSA-N
XLogP4.37
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.76
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluorophenyl]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanamide
CID 123280529
methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamate
CID 123471898
[(2R,3R)-1-[2-[2-(2,2-dihydroxy-2λ4-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,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid
CID 126664404
[1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid
CID 138541384
[(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid
CID 126664282
[1-(1-bicyclo[1.1.1]pentanyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid
CID 138541313
[1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-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
methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123613635
methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate
CID 118374458
methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate
CID 123318375
methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate
CID 159696464

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid (CID 126664526) is [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid is COC1CCC([C@H](c2ccc(F)cc2)[C@H](NC(=O)O)C(=O)Nc2ccc(F)c(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1.
What is the InChIKey of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is UDXYZSGAZLUSCM-KJETUDAKSA-N. The full InChI is InChI=1S/C32H41F3N4O6S/c1-45-24-11-6-20(7-12-24)28(19-4-8-21(33)9-5-19)30(38-32(41)42)31(40)37-27-15-14-26(34)29(35)25(27)13-10-23-17-36-22-3-2-16-46(43,44)39(23)18-22/h4-5,8-9,14-15,20,22-24,28,30,36,38H,2-3,6-7,10-13,16-18H2,1H3,(H,37,40)(H,41,42)/t20?,22-,23+,24?,28+,30+/m1/s1.
What are the key properties of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid?
[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 666.76 g/mol, XLogP of 4.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).