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

C31H40F2N4O5S — CID 138541231

IUPAC[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)N[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H40F2N4O5S/c32-23-12-7-21(8-13-23)28(22-9-14-24(33)15-10-22)29(36-31(39)40)30(38)35-27-6-2-1-4-20(27)11-16-26-18-34-25-5-3-17-43(41,42)37(26)19-25/h7-10,12-15,20,25-29,34,36H,1-6,11,16-19H2,(H,35,38)(H,39,40)/t20-,25-,26+,27+,29?/m1/s1
InChIKeyNZAIJCYGPRCMRF-SIQPKIQLSA-N
MW618.75 g/mol
LogP3.95
Rot. Bonds9

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

[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 138541231) has the molecular formula C31H40F2N4O5S and a molecular weight of 618.75 g/mol. Its IUPAC name is [1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID138541231
Molecular FormulaC31H40F2N4O5S
Molecular Weight618.75 g/mol
Exact Mass618.27
IUPAC Name[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)N[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H40F2N4O5S/c32-23-12-7-21(8-13-23)28(22-9-14-24(33)15-10-22)29(36-31(39)40)30(38)35-27-6-2-1-4-20(27)11-16-26-18-34-25-5-3-17-43(41,42)37(26)19-25/h7-10,12-15,20,25-29,34,36H,1-6,11,16-19H2,(H,35,38)(H,39,40)/t20-,25-,26+,27+,29?/m1/s1
InChIKeyNZAIJCYGPRCMRF-SIQPKIQLSA-N
XLogP3.95
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid
CID 126664481
[(2S)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid
CID 126664290
(2S)-2-amino-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3,3-bis(4-fluorophenyl)propanamide
CID 118373716
[(1S,2S)-1-(4-chloro-3-fluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(5-fluoro-3-pyridinyl)-3-oxopropan-2-yl]carbamic acid
CID 126664298
methyl N-[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-(6-methoxy-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 138540795
[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid
CID 126664484
(2S,3R)-2-amino-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(4-fluorophenyl)propanamide
CID 118373727
2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-(6-methoxy-3-pyridinyl)propanamide
CID 138541236
[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid
CID 138540980
2-amino-3-(4-chlorophenyl)-3-(2,6-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]cyclopentyl]propanamide
CID 123625802
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid (CID 138541231) is [1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is O=C(O)NC(C(=O)N[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is NZAIJCYGPRCMRF-SIQPKIQLSA-N. The full InChI is InChI=1S/C31H40F2N4O5S/c32-23-12-7-21(8-13-23)28(22-9-14-24(33)15-10-22)29(36-31(39)40)30(38)35-27-6-2-1-4-20(27)11-16-26-18-34-25-5-3-17-43(41,42)37(26)19-25/h7-10,12-15,20,25-29,34,36H,1-6,11,16-19H2,(H,35,38)(H,39,40)/t20-,25-,26+,27+,29?/m1/s1.
What are the key properties of [1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid?
[1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 618.75 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 138541231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).