tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate

C82H102N10O9S5 — CID 123963176

About tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate

tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate (PubChem CID 123963176) has the molecular formula C82H102N10O9S5 and a molecular weight of 1532.11 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate
• PubChem CID: 123963176
• Molecular Formula: C82H102N10O9S5
• Molecular Weight: 1532.11 g/mol
• Exact Mass: 1530.64
• IUPAC Name: tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate
• SMILES: CSc1cc(CCSc2nc(N3CC(C)OC(C)C3)c3c(c2C#N)CC(C)(C)OC3)cc(CC2(C)Cc3c(C#N)c(SCCc4cc(CC5(C)Cc6c(C#N)c(SCCc7ccc(NC(=O)OC(C)(C)C)cc7)nc(N7CC(C)OC(C)C7)c6CO5)cc(S(C)=O)c4)nc(N4CC(C)OC(C)C4)c3CO2)c1
• InChI: InChI=1S/C82H102N10O9S5/c1-49-40-90(41-50(2)98-49)72-69-46-95-80(10,11)34-63(69)66(37-83)75(87-72)104-24-21-56-26-58(29-61(28-56)102-14)32-81(12)35-64-68(39-85)77(89-74(70(64)47-96-81)92-44-53(5)100-54(6)45-92)105-25-22-57-27-59(31-62(30-57)106(15)94)33-82(13)36-65-67(38-84)76(88-73(71(65)48-97-82)91-42-51(3)99-52(4)43-91)103-23-20-55-16-18-60(19-17-55)86-78(93)101-79(7,8)9/h16-19,26-31,49-54H,20-25,32-36,40-48H2,1-15H3,(H,86,93)
• InChIKey: CJGOQEOFKBNTEG-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 230.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.11
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate (CID 123963176) is tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate is CSc1cc(CCSc2nc(N3CC(C)OC(C)C3)c3c(c2C#N)CC(C)(C)OC3)cc(CC2(C)Cc3c(C#N)c(SCCc4cc(CC5(C)Cc6c(C#N)c(SCCc7ccc(NC(=O)OC(C)(C)C)cc7)nc(N7CC(C)OC(C)C7)c6CO5)cc(S(C)=O)c4)nc(N4CC(C)OC(C)C4)c3CO2)c1.

What is the InChIKey of tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?

The InChIKey is CJGOQEOFKBNTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H102N10O9S5/c1-49-40-90(41-50(2)98-49)72-69-46-95-80(10,11)34-63(69)66(37-83)75(87-72)104-24-21-56-26-58(29-61(28-56)102-14)32-81(12)35-64-68(39-85)77(89-74(70(64)47-96-81)92-44-53(5)100-54(6)45-92)105-25-22-57-27-59(31-62(30-57)106(15)94)33-82(13)36-65-67(38-84)76(88-73(71(65)48-97-82)91-42-51(3)99-52(4)43-91)103-23-20-55-16-18-60(19-17-55)86-78(93)101-79(7,8)9/h16-19,26-31,49-54H,20-25,32-36,40-48H2,1-15H3,(H,86,93).

What are the key properties of tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate?

tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate has a molecular weight of 1532.11 g/mol, XLogP of 15.14, 22 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[[5-cyano-3-[[3-[2-[[5-cyano-3-[[3-[2-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfanylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]-5-methylsulfinylphenyl]methyl]-8-(2,6-dimethylmorpholin-4-yl)-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate is sourced from PubChem (CID 123963176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).