[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

C33H44ClFN4O6S — CID 118366904

IUPAC[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
SMILESCC(C)C1CC(C(c2ccc(Cl)cc2)C(NC(=O)O)C(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C33H44ClFN4O6S/c1-20(2)29-17-22(14-15-45-29)30(21-8-10-23(34)11-9-21)31(38-33(41)42)32(40)37-28-7-3-6-27(35)26(28)13-12-25-18-36-24-5-4-16-46(43,44)39(25)19-24/h3,6-11,20,22,24-25,29-31,36,38H,4-5,12-19H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyBOQKTSCLXZUMDG-UHFFFAOYSA-N
MW679.26 g/mol
LogP4.99
Rot. Bonds10

About [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

[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 (PubChem CID 118366904) has the molecular formula C33H44ClFN4O6S and a molecular weight of 679.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118366904
Molecular FormulaC33H44ClFN4O6S
Molecular Weight679.26 g/mol
Exact Mass678.27
IUPAC Name[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
SMILESCC(C)C1CC(C(c2ccc(Cl)cc2)C(NC(=O)O)C(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C33H44ClFN4O6S/c1-20(2)29-17-22(14-15-45-29)30(21-8-10-23(34)11-9-21)31(38-33(41)42)32(40)37-28-7-3-6-27(35)26(28)13-12-25-18-36-24-5-4-16-46(43,44)39(25)19-24/h3,6-11,20,22,24-25,29-31,36,38H,4-5,12-19H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyBOQKTSCLXZUMDG-UHFFFAOYSA-N
XLogP4.99
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.26
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)C1CC(C(c2ccc(Cl)cc2)C(NC(=O)O)C(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)CCO1.
What is the InChIKey of [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?
The InChIKey is BOQKTSCLXZUMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClFN4O6S/c1-20(2)29-17-22(14-15-45-29)30(21-8-10-23(34)11-9-21)31(38-33(41)42)32(40)37-28-7-3-6-27(35)26(28)13-12-25-18-36-24-5-4-16-46(43,44)39(25)19-24/h3,6-11,20,22,24-25,29-31,36,38H,4-5,12-19H2,1-2H3,(H,37,40)(H,41,42).
What are the key properties of [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?
[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 has a molecular weight of 679.26 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118366904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).