methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate

C33H43F2N3O6S — CID 162112748

About methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate

methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate (PubChem CID 162112748) has the molecular formula C33H43F2N3O6S and a molecular weight of 647.79 g/mol. Its IUPAC name is methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate
• PubChem CID: 162112748
• Molecular Formula: C33H43F2N3O6S
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.28
• IUPAC Name: methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C1(c2ccc(F)cc2)CCC(OC)CC1
• InChI: InChI=1S/C33H43F2N3O6S/c1-43-27-14-16-33(17-15-27,23-8-10-24(34)11-9-23)31(37-32(40)44-2)30(39)19-22-5-3-7-29(35)28(22)13-12-26-20-36-25-6-4-18-45(41,42)38(26)21-25/h3,5,7-11,25-27,31,36H,4,6,12-21H2,1-2H3,(H,37,40)/t25-,26+,27?,31-,33?/m1/s1
• InChIKey: ZGJCOMGTKAJLIX-KWLCELFSSA-N
• XLogP: 4.03
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate (CID 162112748) is methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate.

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

The canonical SMILES for methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C1(c2ccc(F)cc2)CCC(OC)CC1.

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

The InChIKey is ZGJCOMGTKAJLIX-KWLCELFSSA-N. The full InChI is InChI=1S/C33H43F2N3O6S/c1-43-27-14-16-33(17-15-27,23-8-10-24(34)11-9-23)31(37-32(40)44-2)30(39)19-22-5-3-7-29(35)28(22)13-12-26-20-36-25-6-4-18-45(41,42)38(26)21-25/h3,5,7-11,25-27,31,36H,4,6,12-21H2,1-2H3,(H,37,40)/t25-,26+,27?,31-,33?/m1/s1.

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

methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate has a molecular weight of 647.79 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-1-[1-(4-fluorophenyl)-4-methoxycyclohexyl]-2-oxopropyl]carbamate is sourced from PubChem (CID 162112748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).