tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

C36H40ClFN6O5S — CID 162732843

About tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 162732843) has the molecular formula C36H40ClFN6O5S and a molecular weight of 723.27 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• PubChem CID: 162732843
• Molecular Formula: C36H40ClFN6O5S
• Molecular Weight: 723.27 g/mol
• Exact Mass: 722.25
• IUPAC Name: tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• SMILES: COc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(SC)ccnc2C(C)C)N(C)C(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12
• InChI: InChI=1S/C36H40ClFN6O5S/c1-18(2)27-30(25(50-9)13-14-39-27)44-32-20(15-21(37)28(40-32)26-22(38)11-10-12-24(26)48-8)29-31(34(44)46)41(7)33(45)23-17-42(19(3)16-43(23)29)35(47)49-36(4,5)6/h10-15,18-19,23H,16-17H2,1-9H3/t19-,23-/m1/s1
• InChIKey: ZQBCLPXWUWJENI-AUSIDOKSSA-N
• XLogP: 6.88
• TPSA: 110.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.27
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The IUPAC name of tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 162732843) is tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

What is the SMILES notation for tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The canonical SMILES for tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is COc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(SC)ccnc2C(C)C)N(C)C(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12.

What is the InChIKey of tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The InChIKey is ZQBCLPXWUWJENI-AUSIDOKSSA-N. The full InChI is InChI=1S/C36H40ClFN6O5S/c1-18(2)27-30(25(50-9)13-14-39-27)44-32-20(15-21(37)28(40-32)26-22(38)11-10-12-24(26)48-8)29-31(34(44)46)41(7)33(45)23-17-42(19(3)16-43(23)29)35(47)49-36(4,5)6/h10-15,18-19,23H,16-17H2,1-9H3/t19-,23-/m1/s1.

What are the key properties of tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate has a molecular weight of 723.27 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is sourced from PubChem (CID 162732843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).