tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

C91H126N16O13S4 — CID 161313924

About tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide

tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (PubChem CID 161313924) has the molecular formula C91H126N16O13S4 and a molecular weight of 1780.38 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
• PubChem CID: 161313924
• Molecular Formula: C91H126N16O13S4
• Molecular Weight: 1780.38 g/mol
• Exact Mass: 1778.86
• IUPAC Name: tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
• SMILES: CN(C(=O)OC(C)(C)C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CO.[C-]#[N+]C[C@H]1CCc2sc3ncnc(OC4CCC(C)(N(C)C(=O)OC(C)(C)C)CC4)c3c21.[C-]#[N+]C[C@H]1CCc2sc3ncnc(OC4CCC(C)(NC(=O)OC(C)(C)C)CC4)c3c21
• InChI: InChI=1S/C24H34N4O4S.C24H32N4O3S.C23H30N4O3S.C19H26N4O2S.CH4O/c1-23(2,3)32-22(30)28(5)24(4)10-8-15(9-11-24)31-20-19-18-14(12-17(25)29)6-7-16(18)33-21(19)27-13-26-20;1-23(2,3)31-22(29)28(6)24(4)11-9-16(10-12-24)30-20-19-18-15(13-25-5)7-8-17(18)32-21(19)27-14-26-20;1-22(2,3)30-21(28)27-23(4)10-8-15(9-11-23)29-19-18-17-14(12-24-5)6-7-16(17)31-20(18)26-13-25-19;1-19(21-2)7-5-12(6-8-19)25-17-16-15-11(9-14(20)24)3-4-13(15)26-18(16)23-10-22-17;1-2/h13-15H,6-12H2,1-5H3,(H2,25,29);14-16H,7-13H2,1-4,6H3;13-15H,6-12H2,1-4H3,(H,27,28);10-12,21H,3-9H2,1-2H3,(H2,20,24);2H,1H3/t14-,15?,24?;15-,16?,24?;14-,15?,23?;11-,12?,19?;/m1111./s1
• InChIKey: VJGCXUZETHZQLR-QUVBDJPRSA-N
• XLogP: 17.88
• TPSA: 364.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.38
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?

The IUPAC name of tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide (CID 161313924) is tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide.

What is the SMILES notation for tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?

The canonical SMILES for tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is CN(C(=O)OC(C)(C)C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1.CO.[C-]#[N+]C[C@H]1CCc2sc3ncnc(OC4CCC(C)(N(C)C(=O)OC(C)(C)C)CC4)c3c21.[C-]#[N+]C[C@H]1CCc2sc3ncnc(OC4CCC(C)(NC(=O)OC(C)(C)C)CC4)c3c21.

What is the InChIKey of tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?

The InChIKey is VJGCXUZETHZQLR-QUVBDJPRSA-N. The full InChI is InChI=1S/C24H34N4O4S.C24H32N4O3S.C23H30N4O3S.C19H26N4O2S.CH4O/c1-23(2,3)32-22(30)28(5)24(4)10-8-15(9-11-24)31-20-19-18-14(12-17(25)29)6-7-16(18)33-21(19)27-13-26-20;1-23(2,3)31-22(29)28(6)24(4)11-9-16(10-12-24)30-20-19-18-15(13-25-5)7-8-17(18)32-21(19)27-14-26-20;1-22(2,3)30-21(28)27-23(4)10-8-15(9-11-23)29-19-18-17-14(12-24-5)6-7-16(17)31-20(18)26-13-25-19;1-19(21-2)7-5-12(6-8-19)25-17-16-15-11(9-14(20)24)3-4-13(15)26-18(16)23-10-22-17;1-2/h13-15H,6-12H2,1-5H3,(H2,25,29);14-16H,7-13H2,1-4,6H3;13-15H,6-12H2,1-4H3,(H,27,28);10-12,21H,3-9H2,1-2H3,(H2,20,24);2H,1H3/t14-,15?,24?;15-,16?,24?;14-,15?,23?;11-,12?,19?;/m1111./s1.

What are the key properties of tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide?

tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide has a molecular weight of 1780.38 g/mol, XLogP of 17.88, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide is sourced from PubChem (CID 161313924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).