tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane

C90H125Cl2F2N15O13S6 — CID 165076919

About tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane

tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane (PubChem CID 165076919) has the molecular formula C90H125Cl2F2N15O13S6 and a molecular weight of 1926.39 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane
• PubChem CID: 165076919
• Molecular Formula: C90H125Cl2F2N15O13S6
• Molecular Weight: 1926.39 g/mol
• Exact Mass: 1923.73
• IUPAC Name: tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane
• SMILES: C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.Cc1cc2c(=O)[nH]c(=O)n3c2c(c1Cl)SC[C@@H]3CN1C[C@@H]2C[C@H]1CO2.Cc1cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)nc(=O)n3c2c(c1-c1ccc(F)cc1F)SC[C@@H]3CN1C[C@@H]2C[C@H]1CO2.Cc1cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)nc(=O)n3c2c(c1Cl)SC[C@@H]3CN1C[C@@H]2C[C@H]1CO2.S.S.S
• InChI: InChI=1S/C34H41F2N5O4S.C28H38ClN5O4S.C17H18ClN3O3S.C11H22N2O2.3H2S/c1-18-9-26-29-30(28(18)25-8-7-21(35)10-27(25)36)46-17-23(14-38-15-24-11-22(38)16-44-24)41(29)32(42)37-31(26)39-12-19(2)40(20(3)13-39)33(43)45-34(4,5)6;1-15-7-21-23-24(22(15)29)39-14-19(11-31-12-20-8-18(31)13-37-20)34(23)26(35)30-25(21)32-9-16(2)33(17(3)10-32)27(36)38-28(4,5)6;1-8-2-12-14-15(13(8)18)25-7-10(21(14)17(23)19-16(12)22)4-20-5-11-3-9(20)6-24-11;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;;;/h7-10,19-20,22-24H,11-17H2,1-6H3;7,16-20H,8-14H2,1-6H3;2,9-11H,3-7H2,1H3,(H,19,22,23);8-9,12H,6-7H2,1-5H3;3*1H2/t19-,20+,22-,23-,24-;16-,17+,18-,19-,20-;9-,10-,11-;8-,9+;;;/m000..../s1
• InChIKey: ULQCJHRJJKBJAK-HRGBDBEGSA-N
• XLogP: 13.63
• TPSA: 269.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 9
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.39
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane?

The IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane (CID 165076919) is tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane.

What is the SMILES notation for tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane?

The canonical SMILES for tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane is C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.Cc1cc2c(=O)[nH]c(=O)n3c2c(c1Cl)SC[C@@H]3CN1C[C@@H]2C[C@H]1CO2.Cc1cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)nc(=O)n3c2c(c1-c1ccc(F)cc1F)SC[C@@H]3CN1C[C@@H]2C[C@H]1CO2.Cc1cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)nc(=O)n3c2c(c1Cl)SC[C@@H]3CN1C[C@@H]2C[C@H]1CO2.S.S.S.

What is the InChIKey of tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane?

The InChIKey is ULQCJHRJJKBJAK-HRGBDBEGSA-N. The full InChI is InChI=1S/C34H41F2N5O4S.C28H38ClN5O4S.C17H18ClN3O3S.C11H22N2O2.3H2S/c1-18-9-26-29-30(28(18)25-8-7-21(35)10-27(25)36)46-17-23(14-38-15-24-11-22(38)16-44-24)41(29)32(42)37-31(26)39-12-19(2)40(20(3)13-39)33(43)45-34(4,5)6;1-15-7-21-23-24(22(15)29)39-14-19(11-31-12-20-8-18(31)13-37-20)34(23)26(35)30-25(21)32-9-16(2)33(17(3)10-32)27(36)38-28(4,5)6;1-8-2-12-14-15(13(8)18)25-7-10(21(14)17(23)19-16(12)22)4-20-5-11-3-9(20)6-24-11;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;;;/h7-10,19-20,22-24H,11-17H2,1-6H3;7,16-20H,8-14H2,1-6H3;2,9-11H,3-7H2,1H3,(H,19,22,23);8-9,12H,6-7H2,1-5H3;3*1H2/t19-,20+,22-,23-,24-;16-,17+,18-,19-,20-;9-,10-,11-;8-,9+;;;/m000..../s1.

What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane?

tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane has a molecular weight of 1926.39 g/mol, XLogP of 13.63, 9 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane is sourced from PubChem (CID 165076919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).