tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H38F6N4O8 — CID 162772522

IUPACtert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CCCOCC(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/C33H38F6N4O8/c1-19-12-11-15-46-18-31(33(37,38)39,47-17-20-13-9-8-10-14-20)26-42-41-25(49-26)23-22(16-21(32(34,35)36)24(40-23)48-19)43(27(44)50-29(2,3)4)28(45)51-30(5,6)7/h8-10,13-14,16,19H,11-12,15,17-18H2,1-7H3/t19-,31?/m1/s1
InChIKeyKSRDJPAXBSVXDS-MFUYNUFSSA-N
MW732.68 g/mol
LogP8.38
Rot. Bonds4

About tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 162772522) has the molecular formula C33H38F6N4O8 and a molecular weight of 732.68 g/mol. Its IUPAC name is tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID162772522
Molecular FormulaC33H38F6N4O8
Molecular Weight732.68 g/mol
Exact Mass732.26
IUPAC Nametert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1CCCOCC(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/C33H38F6N4O8/c1-19-12-11-15-46-18-31(33(37,38)39,47-17-20-13-9-8-10-14-20)26-42-41-25(49-26)23-22(16-21(32(34,35)36)24(40-23)48-19)43(27(44)50-29(2,3)4)28(45)51-30(5,6)7/h8-10,13-14,16,19H,11-12,15,17-18H2,1-7H3/t19-,31?/m1/s1
InChIKeyKSRDJPAXBSVXDS-MFUYNUFSSA-N
XLogP8.38
TPSA135.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.68
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-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-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 162772522) is tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H]1CCCOCC(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-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KSRDJPAXBSVXDS-MFUYNUFSSA-N. The full InChI is InChI=1S/C33H38F6N4O8/c1-19-12-11-15-46-18-31(33(37,38)39,47-17-20-13-9-8-10-14-20)26-42-41-25(49-26)23-22(16-21(32(34,35)36)24(40-23)48-19)43(27(44)50-29(2,3)4)28(45)51-30(5,6)7/h8-10,13-14,16,19H,11-12,15,17-18H2,1-7H3/t19-,31?/m1/s1.
What are the key properties of tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 732.68 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-8,13,19-trioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 162772522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).