tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid

C105H146Cl2N14O16S5 — CID 158455313

About tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid

tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid (PubChem CID 158455313) has the molecular formula C105H146Cl2N14O16S5 and a molecular weight of 2091.65 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid.

Molecular Properties

• Compound Name: tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
• PubChem CID: 158455313
• Molecular Formula: C105H146Cl2N14O16S5
• Molecular Weight: 2091.65 g/mol
• Exact Mass: 2088.90
• IUPAC Name: tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
• SMILES: CCC[C@@H]1CCc2sc3ncnc(Cl)c3c21.CCC[C@@H]1CCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CN(C(=O)OC(C)(C)C)C1CCC(O)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)[C@H](CC(=O)O)CC4)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)[C@H](CCO)CC4)CC1.OCC[C@@H]1CCc2sc3ncnc(Cl)c3c21
• InChI: InChI=1S/C24H35N3O3S.C23H31N3O5S.C23H33N3O4S.C12H13ClN2S.C12H23NO3.C11H11ClN2OS/c1-6-7-15-8-13-18-19(15)20-21(25-14-26-22(20)31-18)29-17-11-9-16(10-12-17)27(5)23(28)30-24(2,3)4;1-23(2,3)31-22(29)26(4)14-6-8-15(9-7-14)30-20-19-18-13(11-17(27)28)5-10-16(18)32-21(19)25-12-24-20;1-23(2,3)30-22(28)26(4)15-6-8-16(9-7-15)29-20-19-18-14(11-12-27)5-10-17(18)31-21(19)25-13-24-20;1-2-3-7-4-5-8-9(7)10-11(13)14-6-15-12(10)16-8;1-12(2,3)16-11(15)13(4)9-5-7-10(14)8-6-9;12-10-9-8-6(3-4-15)1-2-7(8)16-11(9)14-5-13-10/h14-17H,6-13H2,1-5H3;12-15H,5-11H2,1-4H3,(H,27,28);13-16,27H,5-12H2,1-4H3;6-7H,2-5H2,1H3;9-10,14H,5-8H2,1-4H3;5-6,15H,1-4H2/t15-,16?,17?;13-,14?,15?;14-,15?,16?;7-;;6-/m1001.0/s1
• InChIKey: HEMNGIFVUYWZOB-RQFWRMCQSA-N
• XLogP: 24.58
• TPSA: 372.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2091.65
LogP ≤ 5	24.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid?

The IUPAC name of tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid (CID 158455313) is tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid.

What is the SMILES notation for tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid?

The canonical SMILES for tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid is CCC[C@@H]1CCc2sc3ncnc(Cl)c3c21.CCC[C@@H]1CCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CN(C(=O)OC(C)(C)C)C1CCC(O)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)[C@H](CC(=O)O)CC4)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)[C@H](CCO)CC4)CC1.OCC[C@@H]1CCc2sc3ncnc(Cl)c3c21.

What is the InChIKey of tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid?

The InChIKey is HEMNGIFVUYWZOB-RQFWRMCQSA-N. The full InChI is InChI=1S/C24H35N3O3S.C23H31N3O5S.C23H33N3O4S.C12H13ClN2S.C12H23NO3.C11H11ClN2OS/c1-6-7-15-8-13-18-19(15)20-21(25-14-26-22(20)31-18)29-17-11-9-16(10-12-17)27(5)23(28)30-24(2,3)4;1-23(2,3)31-22(29)26(4)14-6-8-15(9-7-14)30-20-19-18-13(11-17(27)28)5-10-16(18)32-21(19)25-12-24-20;1-23(2,3)30-22(28)26(4)15-6-8-16(9-7-15)29-20-19-18-14(11-12-27)5-10-17(18)31-21(19)25-13-24-20;1-2-3-7-4-5-8-9(7)10-11(13)14-6-15-12(10)16-8;1-12(2,3)16-11(15)13(4)9-5-7-10(14)8-6-9;12-10-9-8-6(3-4-15)1-2-7(8)16-11(9)14-5-13-10/h14-17H,6-13H2,1-5H3;12-15H,5-11H2,1-4H3,(H,27,28);13-16,27H,5-12H2,1-4H3;6-7H,2-5H2,1H3;9-10,14H,5-8H2,1-4H3;5-6,15H,1-4H2/t15-,16?,17?;13-,14?,15?;14-,15?,16?;7-;;6-/m1001.0/s1.

What are the key properties of tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid?

tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid has a molecular weight of 2091.65 g/mol, XLogP of 24.58, 20 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(3R)-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate;(3R)-12-chloro-3-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid is sourced from PubChem (CID 158455313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).