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

C31H39ClF2N4O6S — CID 118374458

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

methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate (PubChem CID 118374458) has the molecular formula C31H39ClF2N4O6S and a molecular weight of 669.19 g/mol. Its IUPAC name is methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate
• PubChem CID: 118374458
• Molecular Formula: C31H39ClF2N4O6S
• Molecular Weight: 669.19 g/mol
• Exact Mass: 668.22
• IUPAC Name: methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1c(F)ccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
• InChI: InChI=1S/C31H39ClF2N4O6S/c1-43-31(40)37-29(27(20-12-14-44-15-13-20)19-4-6-21(32)7-5-19)30(39)36-28-24(25(33)10-11-26(28)34)9-8-23-17-35-22-3-2-16-45(41,42)38(23)18-22/h4-7,10-11,20,22-23,27,29,35H,2-3,8-9,12-18H2,1H3,(H,36,39)(H,37,40)/t22-,23+,27+,29+/m1/s1
• InChIKey: XMAJFLGFLWVMLM-GPJNXOPYSA-N
• XLogP: 4.19
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.19
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate (CID 118374458) is methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1c(F)ccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOCC1.

What is the InChIKey of methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate?

The InChIKey is XMAJFLGFLWVMLM-GPJNXOPYSA-N. The full InChI is InChI=1S/C31H39ClF2N4O6S/c1-43-31(40)37-29(27(20-12-14-44-15-13-20)19-4-6-21(32)7-5-19)30(39)36-28-24(25(33)10-11-26(28)34)9-8-23-17-35-22-3-2-16-45(41,42)38(23)18-22/h4-7,10-11,20,22-23,27,29,35H,2-3,8-9,12-18H2,1H3,(H,36,39)(H,37,40)/t22-,23+,27+,29+/m1/s1.

What are the key properties of methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate?

methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate has a molecular weight of 669.19 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118374458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).