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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride

C68H101ClN10O11S3 — CID 159003454

IUPACtert-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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride
SMILESC.C.C.CCC1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)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](CC(N)=O)CC4)CC1.Cl
InChIInChI=1S/C23H32N4O4S.C23H31N3O5S.C19H25N3O2S.3CH4.ClH/c1-23(2,3)31-22(29)27(4)14-6-8-15(9-7-14)30-20-19-18-13(11-17(24)28)5-10-16(18)32-21(19)26-12-25-20;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;1-2-11-3-6-13(7-4-11)24-18-17-16-12(9-15(20)23)5-8-14(16)25-19(17)22-10-21-18;;;;/h12-15H,5-11H2,1-4H3,(H2,24,28);12-15H,5-11H2,1-4H3,(H,27,28);10-13H,2-9H2,1H3,(H2,20,23);3*1H4;1H/t2*13-,14?,15?;11?,12-,13?;;;;/m111..../s1
InChIKeyYKQTUVUCUDKWRH-ICFCUMACSA-N
MW1366.27 g/mol
LogP15.18
Rot. Bonds15

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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride

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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride (PubChem CID 159003454) has the molecular formula C68H101ClN10O11S3 and a molecular weight of 1366.27 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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride.

Molecular Properties

Compound Nametert-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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride
PubChem CID159003454
Molecular FormulaC68H101ClN10O11S3
Molecular Weight1366.27 g/mol
Exact Mass1364.65
IUPAC Nametert-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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride
SMILESC.C.C.CCC1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)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](CC(N)=O)CC4)CC1.Cl
InChIInChI=1S/C23H32N4O4S.C23H31N3O5S.C19H25N3O2S.3CH4.ClH/c1-23(2,3)31-22(29)27(4)14-6-8-15(9-7-14)30-20-19-18-13(11-17(24)28)5-10-16(18)32-21(19)26-12-25-20;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;1-2-11-3-6-13(7-4-11)24-18-17-16-12(9-15(20)23)5-8-14(16)25-19(17)22-10-21-18;;;;/h12-15H,5-11H2,1-4H3,(H2,24,28);12-15H,5-11H2,1-4H3,(H,27,28);10-13H,2-9H2,1H3,(H2,20,23);3*1H4;1H/t2*13-,14?,15?;11?,12-,13?;;;;/m111..../s1
InChIKeyYKQTUVUCUDKWRH-ICFCUMACSA-N
XLogP15.18
TPSA287.59 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.27
LogP ≤ 515.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride with MolForge

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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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride?
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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride (CID 159003454) 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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride.
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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride?
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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride is C.C.C.CCC1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)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](CC(N)=O)CC4)CC1.Cl.
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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride?
The InChIKey is YKQTUVUCUDKWRH-ICFCUMACSA-N. The full InChI is InChI=1S/C23H32N4O4S.C23H31N3O5S.C19H25N3O2S.3CH4.ClH/c1-23(2,3)31-22(29)27(4)14-6-8-15(9-7-14)30-20-19-18-13(11-17(24)28)5-10-16(18)32-21(19)26-12-25-20;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;1-2-11-3-6-13(7-4-11)24-18-17-16-12(9-15(20)23)5-8-14(16)25-19(17)22-10-21-18;;;;/h12-15H,5-11H2,1-4H3,(H2,24,28);12-15H,5-11H2,1-4H3,(H,27,28);10-13H,2-9H2,1H3,(H2,20,23);3*1H4;1H/t2*13-,14?,15?;11?,12-,13?;;;;/m111..../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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride?
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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride has a molecular weight of 1366.27 g/mol, XLogP of 15.18, 15 rotatable bonds, 3 hydrogen bond donors, and 19 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]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-(4-ethylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;methane;2-[(3R)-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;hydrochloride is sourced from PubChem (CID 159003454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).