tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate

C26H36N4O5S — CID 146336399

IUPACtert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate
SMILESC[C@@H]1COCC2COc3c(nc(-c4ccc(CNC(=O)OC(C)(C)C)cc4)nc3C(C)(C)S(C)=O)N21
InChIInChI=1S/C26H36N4O5S/c1-16-13-33-14-19-15-34-20-21(26(5,6)36(7)32)28-22(29-23(20)30(16)19)18-10-8-17(9-11-18)12-27-24(31)35-25(2,3)4/h8-11,16,19H,12-15H2,1-7H3,(H,27,31)/t16-,19?,36?/m1/s1
InChIKeyOOURTJUAPKIRBZ-IRNSVIHBSA-N
MW516.66 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate (PubChem CID 146336399) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate
PubChem CID146336399
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Nametert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate
SMILESC[C@@H]1COCC2COc3c(nc(-c4ccc(CNC(=O)OC(C)(C)C)cc4)nc3C(C)(C)S(C)=O)N21
InChIInChI=1S/C26H36N4O5S/c1-16-13-33-14-19-15-34-20-21(26(5,6)36(7)32)28-22(29-23(20)30(16)19)18-10-8-17(9-11-18)12-27-24(31)35-25(2,3)4/h8-11,16,19H,12-15H2,1-7H3,(H,27,31)/t16-,19?,36?/m1/s1
InChIKeyOOURTJUAPKIRBZ-IRNSVIHBSA-N
XLogP3.77
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate (CID 146336399) is tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate is C[C@@H]1COCC2COc3c(nc(-c4ccc(CNC(=O)OC(C)(C)C)cc4)nc3C(C)(C)S(C)=O)N21.
What is the InChIKey of tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate?
The InChIKey is OOURTJUAPKIRBZ-IRNSVIHBSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-16-13-33-14-19-15-34-20-21(26(5,6)36(7)32)28-22(29-23(20)30(16)19)18-10-8-17(9-11-18)12-27-24(31)35-25(2,3)4/h8-11,16,19H,12-15H2,1-7H3,(H,27,31)/t16-,19?,36?/m1/s1.
What are the key properties of tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate has a molecular weight of 516.66 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(14R)-14-methyl-6-(2-methylsulfinylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 146336399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).