[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

C30H36F2N4O5S — CID 138541313

IUPAC[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
SMILESO=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)C12CC(C1)C2
InChIInChI=1S/C30H36F2N4O5S/c31-20-8-6-19(7-9-20)26(30-13-18(14-30)15-30)27(35-29(38)39)28(37)34-25-5-1-4-24(32)23(25)11-10-22-16-33-21-3-2-12-42(40,41)36(22)17-21/h1,4-9,18,21-22,26-27,33,35H,2-3,10-17H2,(H,34,37)(H,38,39)
InChIKeyLVVWMFUSQRGWGM-UHFFFAOYSA-N
MW602.70 g/mol
LogP3.82
Rot. Bonds9

About [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

[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 (PubChem CID 138541313) has the molecular formula C30H36F2N4O5S and a molecular weight of 602.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID138541313
Molecular FormulaC30H36F2N4O5S
Molecular Weight602.70 g/mol
Exact Mass602.24
IUPAC Name[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
SMILESO=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)C12CC(C1)C2
InChIInChI=1S/C30H36F2N4O5S/c31-20-8-6-19(7-9-20)26(30-13-18(14-30)15-30)27(35-29(38)39)28(37)34-25-5-1-4-24(32)23(25)11-10-22-16-33-21-3-2-12-42(40,41)36(22)17-21/h1,4-9,18,21-22,26-27,33,35H,2-3,10-17H2,(H,34,37)(H,38,39)
InChIKeyLVVWMFUSQRGWGM-UHFFFAOYSA-N
XLogP3.82
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)C12CC(C1)C2.
What is the InChIKey of [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?
The InChIKey is LVVWMFUSQRGWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O5S/c31-20-8-6-19(7-9-20)26(30-13-18(14-30)15-30)27(35-29(38)39)28(37)34-25-5-1-4-24(32)23(25)11-10-22-16-33-21-3-2-12-42(40,41)36(22)17-21/h1,4-9,18,21-22,26-27,33,35H,2-3,10-17H2,(H,34,37)(H,38,39).
What are the key properties of [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?
[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 has a molecular weight of 602.70 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 138541313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).