tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate

C37H44F6N4O7 — CID 166966990

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate
SMILESCC(C)C1C/C=C\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/C37H44F6N4O7/c1-22(2)26-18-14-9-10-15-19-35(37(41,42)43,50-21-23-16-12-11-13-17-23)30-46-45-29(52-30)27-25(20-24(36(38,39)40)28(44-27)51-26)47(31(48)53-33(3,4)5)32(49)54-34(6,7)8/h9,11-14,16-17,20,22,26H,10,15,18-19,21H2,1-8H3/b14-9-/t26?,35-/m1/s1
InChIKeyJHGBNSOJFHUWHQ-ASEIZQLSSA-N
MW770.77 g/mol
LogP10.34
Rot. Bonds5

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate (PubChem CID 166966990) has the molecular formula C37H44F6N4O7 and a molecular weight of 770.77 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate
PubChem CID166966990
Molecular FormulaC37H44F6N4O7
Molecular Weight770.77 g/mol
Exact Mass770.31
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate
SMILESCC(C)C1C/C=C\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/C37H44F6N4O7/c1-22(2)26-18-14-9-10-15-19-35(37(41,42)43,50-21-23-16-12-11-13-17-23)30-46-45-29(52-30)27-25(20-24(36(38,39)40)28(44-27)51-26)47(31(48)53-33(3,4)5)32(49)54-34(6,7)8/h9,11-14,16-17,20,22,26H,10,15,18-19,21H2,1-8H3/b14-9-/t26?,35-/m1/s1
InChIKeyJHGBNSOJFHUWHQ-ASEIZQLSSA-N
XLogP10.34
TPSA126.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.77
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate (CID 166966990) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate is CC(C)C1C/C=C\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-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate?
The InChIKey is JHGBNSOJFHUWHQ-ASEIZQLSSA-N. The full InChI is InChI=1S/C37H44F6N4O7/c1-22(2)26-18-14-9-10-15-19-35(37(41,42)43,50-21-23-16-12-11-13-17-23)30-46-45-29(52-30)27-25(20-24(36(38,39)40)28(44-27)51-26)47(31(48)53-33(3,4)5)32(49)54-34(6,7)8/h9,11-14,16-17,20,22,26H,10,15,18-19,21H2,1-8H3/b14-9-/t26?,35-/m1/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate has a molecular weight of 770.77 g/mol, XLogP of 10.34, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(6R,10Z)-6-phenylmethoxy-13-propan-2-yl-6,16-bis(trifluoromethyl)-14,20-dioxa-3,4,19-triazatricyclo[13.3.1.12,5]icosa-1(18),2,4,10,15(19),16-hexaen-18-yl]carbamate is sourced from PubChem (CID 166966990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).