(3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one

C31H42F2N4O5S2 — CID 148744182

IUPAC(3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one
SMILESCS(=O)(=O)N1CCC([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C31H42F2N4O5S2/c1-43(39,40)36-15-13-22(14-16-36)30(21-7-9-24(32)10-8-21)31(34)29(38)18-23-4-2-6-28(33)27(23)12-11-26-19-35-25-5-3-17-44(41,42)37(26)20-25/h2,4,6-10,22,25-26,30-31,35H,3,5,11-20,34H2,1H3/t25-,26+,30+,31-/m1/s1
InChIKeyODKXOUMBPVYLNQ-OREYSHIXSA-N
MW652.83 g/mol
LogP2.56
Rot. Bonds10

About (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one

(3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one (PubChem CID 148744182) has the molecular formula C31H42F2N4O5S2 and a molecular weight of 652.83 g/mol. Its IUPAC name is (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one
PubChem CID148744182
Molecular FormulaC31H42F2N4O5S2
Molecular Weight652.83 g/mol
Exact Mass652.26
IUPAC Name(3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one
SMILESCS(=O)(=O)N1CCC([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C31H42F2N4O5S2/c1-43(39,40)36-15-13-22(14-16-36)30(21-7-9-24(32)10-8-21)31(34)29(38)18-23-4-2-6-28(33)27(23)12-11-26-19-35-25-5-3-17-44(41,42)37(26)20-25/h2,4,6-10,22,25-26,30-31,35H,3,5,11-20,34H2,1H3/t25-,26+,30+,31-/m1/s1
InChIKeyODKXOUMBPVYLNQ-OREYSHIXSA-N
XLogP2.56
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.83
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one with MolForge

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Related Compounds

2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 138541309
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluorophenyl]-4-(oxan-4-yl)butan-2-one
CID 148762100
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
(2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide
CID 118373802
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
2-amino-3-(4-cyclopropylphenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
CID 138540878
(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
CID 126664360
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
methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate
CID 162112748
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide
CID 126664395
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide
CID 138547011
methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 147286141

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one?
The IUPAC name of (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one (CID 148744182) is (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one.
What is the SMILES notation for (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one?
The canonical SMILES for (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one is CS(=O)(=O)N1CCC([C@H](c2ccc(F)cc2)[C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CC1.
What is the InChIKey of (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one?
The InChIKey is ODKXOUMBPVYLNQ-OREYSHIXSA-N. The full InChI is InChI=1S/C31H42F2N4O5S2/c1-43(39,40)36-15-13-22(14-16-36)30(21-7-9-24(32)10-8-21)31(34)29(38)18-23-4-2-6-28(33)27(23)12-11-26-19-35-25-5-3-17-44(41,42)37(26)20-25/h2,4,6-10,22,25-26,30-31,35H,3,5,11-20,34H2,1H3/t25-,26+,30+,31-/m1/s1.
What are the key properties of (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one?
(3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one has a molecular weight of 652.83 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-4-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one is sourced from PubChem (CID 148744182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).