methyl N-[(1R,2S)-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]carbamate

C31H38F2N4O5S — CID 126681100

IUPACmethyl N-[(1R,2S)-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]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(F)cc1)C12CC(C1)C2
InChIInChI=1S/C31H38F2N4O5S/c1-42-30(39)36-28(27(31-14-19(15-31)16-31)20-7-9-21(32)10-8-20)29(38)35-26-6-2-5-25(33)24(26)12-11-23-17-34-22-4-3-13-43(40,41)37(23)18-22/h2,5-10,19,22-23,27-28,34H,3-4,11-18H2,1H3,(H,35,38)(H,36,39)/t19?,22?,23?,27-,28+,31?/m1/s1
InChIKeyVGTAAAKLWGKFDD-LNMYNOFSSA-N
MW616.73 g/mol
LogP3.91
Rot. Bonds9

About methyl N-[(1R,2S)-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]carbamate

methyl N-[(1R,2S)-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]carbamate (PubChem CID 126681100) has the molecular formula C31H38F2N4O5S and a molecular weight of 616.73 g/mol. Its IUPAC name is methyl N-[(1R,2S)-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]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,2S)-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]carbamate
PubChem CID126681100
Molecular FormulaC31H38F2N4O5S
Molecular Weight616.73 g/mol
Exact Mass616.25
IUPAC Namemethyl N-[(1R,2S)-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]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(F)cc1)C12CC(C1)C2
InChIInChI=1S/C31H38F2N4O5S/c1-42-30(39)36-28(27(31-14-19(15-31)16-31)20-7-9-21(32)10-8-20)29(38)35-26-6-2-5-25(33)24(26)12-11-23-17-34-22-4-3-13-43(40,41)37(23)18-22/h2,5-10,19,22-23,27-28,34H,3-4,11-18H2,1H3,(H,35,38)(H,36,39)/t19?,22?,23?,27-,28+,31?/m1/s1
InChIKeyVGTAAAKLWGKFDD-LNMYNOFSSA-N
XLogP3.91
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1R,2S)-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2S)-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]carbamate?
The IUPAC name of methyl N-[(1R,2S)-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]carbamate (CID 126681100) is methyl N-[(1R,2S)-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]carbamate.
What is the SMILES notation for methyl N-[(1R,2S)-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]carbamate?
The canonical SMILES for methyl N-[(1R,2S)-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]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(F)cc1)C12CC(C1)C2.
What is the InChIKey of methyl N-[(1R,2S)-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]carbamate?
The InChIKey is VGTAAAKLWGKFDD-LNMYNOFSSA-N. The full InChI is InChI=1S/C31H38F2N4O5S/c1-42-30(39)36-28(27(31-14-19(15-31)16-31)20-7-9-21(32)10-8-20)29(38)35-26-6-2-5-25(33)24(26)12-11-23-17-34-22-4-3-13-43(40,41)37(23)18-22/h2,5-10,19,22-23,27-28,34H,3-4,11-18H2,1H3,(H,35,38)(H,36,39)/t19?,22?,23?,27-,28+,31?/m1/s1.
What are the key properties of methyl N-[(1R,2S)-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]carbamate?
methyl N-[(1R,2S)-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]carbamate has a molecular weight of 616.73 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,2S)-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]carbamate is sourced from PubChem (CID 126681100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).