[1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid

C30H37ClF2N4O6S — CID 138541384

IUPAC[1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)Nc1cc(F)cc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H37ClF2N4O6S/c31-20-5-3-18(4-6-20)27(19-9-11-43-12-10-19)28(36-30(39)40)29(38)35-26-15-21(32)14-25(33)24(26)8-7-23-16-34-22-2-1-13-44(41,42)37(23)17-22/h3-6,14-15,19,22-23,27-28,34,36H,1-2,7-13,16-17H2,(H,35,38)(H,39,40)/t22-,23+,27?,28?/m1/s1
InChIKeyXXOQLKUXCFGXMT-VIOUFKKBSA-N
MW655.16 g/mol
LogP4.10
Rot. Bonds9

About [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid

[1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid (PubChem CID 138541384) has the molecular formula C30H37ClF2N4O6S and a molecular weight of 655.16 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid
PubChem CID138541384
Molecular FormulaC30H37ClF2N4O6S
Molecular Weight655.16 g/mol
Exact Mass654.21
IUPAC Name[1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)Nc1cc(F)cc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H37ClF2N4O6S/c31-20-5-3-18(4-6-20)27(19-9-11-43-12-10-19)28(36-30(39)40)29(38)35-26-15-21(32)14-25(33)24(26)8-7-23-16-34-22-2-1-13-44(41,42)37(23)17-22/h3-6,14-15,19,22-23,27-28,34,36H,1-2,7-13,16-17H2,(H,35,38)(H,39,40)/t22-,23+,27?,28?/m1/s1
InChIKeyXXOQLKUXCFGXMT-VIOUFKKBSA-N
XLogP4.10
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.16
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid (CID 138541384) is [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid is O=C(O)NC(C(=O)Nc1cc(F)cc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid?
The InChIKey is XXOQLKUXCFGXMT-VIOUFKKBSA-N. The full InChI is InChI=1S/C30H37ClF2N4O6S/c31-20-5-3-18(4-6-20)27(19-9-11-43-12-10-19)28(36-30(39)40)29(38)35-26-15-21(32)14-25(33)24(26)8-7-23-16-34-22-2-1-13-44(41,42)37(23)17-22/h3-6,14-15,19,22-23,27-28,34,36H,1-2,7-13,16-17H2,(H,35,38)(H,39,40)/t22-,23+,27?,28?/m1/s1.
What are the key properties of [1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid?
[1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid has a molecular weight of 655.16 g/mol, XLogP of 4.10, 9 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-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,5-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 138541384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).