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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H38F6N4O7 — CID 163540569

About 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),2,4,8,14(18),15-hexaen-17-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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163540569) has the molecular formula C34H38F6N4O7 and a molecular weight of 728.69 g/mol. Its IUPAC name is 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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: 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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 163540569
• Molecular Formula: C34H38F6N4O7
• Molecular Weight: 728.69 g/mol
• Exact Mass: 728.26
• IUPAC Name: 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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: C[C@@H]1CCC=CC[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
• InChI: InChI=1S/C34H38F6N4O7/c1-20-14-10-9-13-17-32(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/h8-9,11-13,15-16,18,20H,10,14,17,19H2,1-7H3/t20-,32-/m1/s1
• InChIKey: OUWUUOYBRPIYQK-QTYPKTMWSA-N
• XLogP: 9.31
• TPSA: 126.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.69
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of 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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163540569) is 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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for 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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for 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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H]1CCC=CC[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,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is OUWUUOYBRPIYQK-QTYPKTMWSA-N. The full InChI is InChI=1S/C34H38F6N4O7/c1-20-14-10-9-13-17-32(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/h8-9,11-13,15-16,18,20H,10,14,17,19H2,1-7H3/t20-,32-/m1/s1.

What are the key properties of 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),2,4,8,14(18),15-hexaen-17-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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 728.69 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163540569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).