tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C69H78F12N8O14 — CID 163501008

IUPACtert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CC2CC2CC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O1.C[C@@H]1CC=CCC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O1
InChIInChI=1S/C35H40F6N4O7.C34H38F6N4O7/c1-19-15-22-16-21(22)13-14-33(35(39,40)41,48-18-20-11-9-8-10-12-20)28-44-43-27(50-28)25-24(17-23(34(36,37)38)26(42-25)49-19)45(29(46)51-31(2,3)4)30(47)52-32(5,6)7;1-20-14-10-9-13-17-32(34(38,39)40,47-19-21-15-11-8-12-16-21)27-43-42-26(49-27)24-23(18-22(33(35,36)37)25(41-24)48-20)44(28(45)50-30(2,3)4)29(46)51-31(5,6)7/h8-12,17,19,21-22H,13-16,18H2,1-7H3;8-12,15-16,18,20H,13-14,17,19H2,1-7H3/t19-,21?,22?,33-;20-,32-/m11/s1
InChIKeyCUSMDLBYVBIQPG-GWIBSOGDSA-N
MW1471.40 g/mol
LogP18.70
Rot. Bonds8

About tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163501008) has the molecular formula C69H78F12N8O14 and a molecular weight of 1471.40 g/mol. Its IUPAC name is tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID163501008
Molecular FormulaC69H78F12N8O14
Molecular Weight1471.40 g/mol
Exact Mass1470.54
IUPAC Nametert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CC2CC2CC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O1.C[C@@H]1CC=CCC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O1
InChIInChI=1S/C35H40F6N4O7.C34H38F6N4O7/c1-19-15-22-16-21(22)13-14-33(35(39,40)41,48-18-20-11-9-8-10-12-20)28-44-43-27(50-28)25-24(17-23(34(36,37)38)26(42-25)49-19)45(29(46)51-31(2,3)4)30(47)52-32(5,6)7;1-20-14-10-9-13-17-32(34(38,39)40,47-19-21-15-11-8-12-16-21)27-43-42-26(49-27)24-23(18-22(33(35,36)37)25(41-24)48-20)44(28(45)50-30(2,3)4)29(46)51-31(5,6)7/h8-12,17,19,21-22H,13-16,18H2,1-7H3;8-12,15-16,18,20H,13-14,17,19H2,1-7H3/t19-,21?,22?,33-;20-,32-/m11/s1
InChIKeyCUSMDLBYVBIQPG-GWIBSOGDSA-N
XLogP18.70
TPSA252.22 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.40
LogP ≤ 518.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163501008) is tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H]1CC2CC2CC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O1.C[C@@H]1CC=CCC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CUSMDLBYVBIQPG-GWIBSOGDSA-N. The full InChI is InChI=1S/C35H40F6N4O7.C34H38F6N4O7/c1-19-15-22-16-21(22)13-14-33(35(39,40)41,48-18-20-11-9-8-10-12-20)28-44-43-27(50-28)25-24(17-23(34(36,37)38)26(42-25)49-19)45(29(46)51-31(2,3)4)30(47)52-32(5,6)7;1-20-14-10-9-13-17-32(34(38,39)40,47-19-21-15-11-8-12-16-21)27-43-42-26(49-27)24-23(18-22(33(35,36)37)25(41-24)48-20)44(28(45)50-30(2,3)4)29(46)51-31(5,6)7/h8-12,17,19,21-22H,13-16,18H2,1-7H3;8-12,15-16,18,20H,13-14,17,19H2,1-7H3/t19-,21?,22?,33-;20-,32-/m11/s1.
What are the key properties of tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1471.40 g/mol, XLogP of 18.70, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R,13R)-13-methyl-6-phenylmethoxy-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatetracyclo[13.3.1.12,5.09,11]icosa-1(18),2,4,15(19),16-pentaen-18-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(6R,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163501008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).