methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate

C32H39ClF4N4O5S — CID 160908286

About methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate

methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate (PubChem CID 160908286) has the molecular formula C32H39ClF4N4O5S and a molecular weight of 703.20 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
• PubChem CID: 160908286
• Molecular Formula: C32H39ClF4N4O5S
• Molecular Weight: 703.20 g/mol
• Exact Mass: 702.23
• IUPAC Name: methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)C[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@H](c1cncc(C(F)(F)F)c1)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C32H39ClF4N4O5S/c1-46-31(43)40-30(29(21-8-10-26(33)27(34)13-21)22-12-23(16-38-15-22)32(35,36)37)28(42)14-20-5-2-4-19(20)7-9-25-17-39-24-6-3-11-47(44,45)41(25)18-24/h8,10,12-13,15-16,19-20,24-25,29-30,39H,2-7,9,11,14,17-18H2,1H3,(H,40,43)/t19-,20-,24-,25+,29+,30-/m1/s1
• InChIKey: SQKWXXCLCFCCRJ-MDNBOOTISA-N
• XLogP: 5.67
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.20
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate (CID 160908286) is methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@H](c1cncc(C(F)(F)F)c1)c1ccc(Cl)c(F)c1.

What is the InChIKey of methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate?

The InChIKey is SQKWXXCLCFCCRJ-MDNBOOTISA-N. The full InChI is InChI=1S/C32H39ClF4N4O5S/c1-46-31(43)40-30(29(21-8-10-26(33)27(34)13-21)22-12-23(16-38-15-22)32(35,36)37)28(42)14-20-5-2-4-19(20)7-9-25-17-39-24-6-3-11-47(44,45)41(25)18-24/h8,10,12-13,15-16,19-20,24-25,29-30,39H,2-7,9,11,14,17-18H2,1H3,(H,40,43)/t19-,20-,24-,25+,29+,30-/m1/s1.

What are the key properties of methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate?

methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate has a molecular weight of 703.20 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2S)-1-(4-chloro-3-fluorophenyl)-4-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-3-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate is sourced from PubChem (CID 160908286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).