[(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

C41H47N3O5S — CID 58977597

About [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

[(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (PubChem CID 58977597) has the molecular formula C41H47N3O5S and a molecular weight of 693.91 g/mol. Its IUPAC name is [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
• PubChem CID: 58977597
• Molecular Formula: C41H47N3O5S
• Molecular Weight: 693.91 g/mol
• Exact Mass: 693.32
• IUPAC Name: [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)N2C3CC4CC[C@@]3(CS2(=O)=O)C4(C)C)c1
• InChI: InChI=1S/C41H47N3O5S/c1-28-36(42-38(49-28)31-14-8-5-9-15-31)18-20-48-34-16-10-13-30(22-34)21-32-25-43(24-29-11-6-4-7-12-29)26-35(32)39(45)44-37-23-33-17-19-41(37,40(33,2)3)27-50(44,46)47/h4-16,22,32-33,35,37H,17-21,23-27H2,1-3H3/t32-,33?,35+,37?,41+/m1/s1
• InChIKey: MDBMEWYROOCVGY-YWTTVHLISA-N
• XLogP: 6.93
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.91
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?

The IUPAC name of [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (CID 58977597) is [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.

What is the SMILES notation for [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?

The canonical SMILES for [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)N2C3CC4CC[C@@]3(CS2(=O)=O)C4(C)C)c1.

What is the InChIKey of [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?

The InChIKey is MDBMEWYROOCVGY-YWTTVHLISA-N. The full InChI is InChI=1S/C41H47N3O5S/c1-28-36(42-38(49-28)31-14-8-5-9-15-31)18-20-48-34-16-10-13-30(22-34)21-32-25-43(24-29-11-6-4-7-12-29)26-35(32)39(45)44-37-23-33-17-19-41(37,40(33,2)3)27-50(44,46)47/h4-16,22,32-33,35,37H,17-21,23-27H2,1-3H3/t32-,33?,35+,37?,41+/m1/s1.

What are the key properties of [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?

[(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone has a molecular weight of 693.91 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is sourced from PubChem (CID 58977597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).