tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate

C35H38F6N6O5 — CID 169136779

IUPACtert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CCCCCN(C1CCC(C#N)CC1)C2=O
InChIInChI=1S/C35H38F6N6O5/c1-32(2,3)52-31(49)43-25-18-24(34(36,37)38)26-29(48)47(23-14-12-21(19-42)13-15-23)17-9-5-8-16-33(35(39,40)41,50-20-22-10-6-4-7-11-22)30-46-45-28(51-30)27(25)44-26/h4,6-7,10-11,18,21,23H,5,8-9,12-17,20H2,1-3H3,(H,43,49)/t21?,23?,33-/m1/s1
InChIKeyBDUOHJRTUZFVFH-XLZHXNONSA-N
MW736.71 g/mol
LogP8.57
Rot. Bonds5

About tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate

tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate (PubChem CID 169136779) has the molecular formula C35H38F6N6O5 and a molecular weight of 736.71 g/mol. Its IUPAC name is tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
PubChem CID169136779
Molecular FormulaC35H38F6N6O5
Molecular Weight736.71 g/mol
Exact Mass736.28
IUPAC Nametert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CCCCCN(C1CCC(C#N)CC1)C2=O
InChIInChI=1S/C35H38F6N6O5/c1-32(2,3)52-31(49)43-25-18-24(34(36,37)38)26-29(48)47(23-14-12-21(19-42)13-15-23)17-9-5-8-16-33(35(39,40)41,50-20-22-10-6-4-7-11-22)30-46-45-28(51-30)27(25)44-26/h4,6-7,10-11,18,21,23H,5,8-9,12-17,20H2,1-3H3,(H,43,49)/t21?,23?,33-/m1/s1
InChIKeyBDUOHJRTUZFVFH-XLZHXNONSA-N
XLogP8.57
TPSA143.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.71
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate (CID 169136779) is tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](OCc1ccccc1)(C(F)(F)F)CCCCCN(C1CCC(C#N)CC1)C2=O.
What is the InChIKey of tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?
The InChIKey is BDUOHJRTUZFVFH-XLZHXNONSA-N. The full InChI is InChI=1S/C35H38F6N6O5/c1-32(2,3)52-31(49)43-25-18-24(34(36,37)38)26-29(48)47(23-14-12-21(19-42)13-15-23)17-9-5-8-16-33(35(39,40)41,50-20-22-10-6-4-7-11-22)30-46-45-28(51-30)27(25)44-26/h4,6-7,10-11,18,21,23H,5,8-9,12-17,20H2,1-3H3,(H,43,49)/t21?,23?,33-/m1/s1.
What are the key properties of tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?
tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate has a molecular weight of 736.71 g/mol, XLogP of 8.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate is sourced from PubChem (CID 169136779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).