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

C36H47ClFN3O6S — CID 159696464

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

methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate (PubChem CID 159696464) has the molecular formula C36H47ClFN3O6S and a molecular weight of 704.31 g/mol. Its IUPAC name is methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate
• PubChem CID: 159696464
• Molecular Formula: C36H47ClFN3O6S
• Molecular Weight: 704.31 g/mol
• Exact Mass: 703.29
• IUPAC Name: methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCC(OC2CC2)CC1
• InChI: InChI=1S/C36H47ClFN3O6S/c1-46-36(43)40-35(34(23-7-11-26(37)12-8-23)24-9-14-29(15-10-24)47-30-16-17-30)33(42)20-25-4-2-6-32(38)31(25)18-13-28-21-39-27-5-3-19-48(44,45)41(28)22-27/h2,4,6-8,11-12,24,27-30,34-35,39H,3,5,9-10,13-22H2,1H3,(H,40,43)/t24?,27-,28+,29?,34+,35-/m1/s1
• InChIKey: MXBNLXIWUFTBNS-LKTAHXLFSA-N
• XLogP: 5.54
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.31
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate (CID 159696464) is methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCC(OC2CC2)CC1.

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

The InChIKey is MXBNLXIWUFTBNS-LKTAHXLFSA-N. The full InChI is InChI=1S/C36H47ClFN3O6S/c1-46-36(43)40-35(34(23-7-11-26(37)12-8-23)24-9-14-29(15-10-24)47-30-16-17-30)33(42)20-25-4-2-6-32(38)31(25)18-13-28-21-39-27-5-3-19-48(44,45)41(28)22-27/h2,4,6-8,11-12,24,27-30,34-35,39H,3,5,9-10,13-22H2,1H3,(H,40,43)/t24?,27-,28+,29?,34+,35-/m1/s1.

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

methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate has a molecular weight of 704.31 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(4-cyclopropyloxycyclohexyl)-4-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159696464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).