tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate

C35H45F3N8O9S — CID 146252476

IUPACtert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C35H45F3N8O9S/c1-32(2,3)53-29(48)43(10)27(47)21-13-15-22(16-14-21)46(31(50)55-34(7,8)9)28-41-19-23(35(36,37)38)25(42-28)45(30(49)54-33(4,5)6)20-24-26(40-18-17-39-24)44(11)56(12,51)52/h13-19H,20H2,1-12H3
InChIKeyJDRAUUXUSIIQDI-UHFFFAOYSA-N
MW810.85 g/mol
LogP6.70
Rot. Bonds8

About tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate

tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate (PubChem CID 146252476) has the molecular formula C35H45F3N8O9S and a molecular weight of 810.85 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate
PubChem CID146252476
Molecular FormulaC35H45F3N8O9S
Molecular Weight810.85 g/mol
Exact Mass810.30
IUPAC Nametert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C35H45F3N8O9S/c1-32(2,3)53-29(48)43(10)27(47)21-13-15-22(16-14-21)46(31(50)55-34(7,8)9)28-41-19-23(35(36,37)38)25(42-28)45(30(49)54-33(4,5)6)20-24-26(40-18-17-39-24)44(11)56(12,51)52/h13-19H,20H2,1-12H3
InChIKeyJDRAUUXUSIIQDI-UHFFFAOYSA-N
XLogP6.70
TPSA194.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate (CID 146252476) is tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate is CN(C(=O)OC(C)(C)C)C(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate?
The InChIKey is JDRAUUXUSIIQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N8O9S/c1-32(2,3)53-29(48)43(10)27(47)21-13-15-22(16-14-21)46(31(50)55-34(7,8)9)28-41-19-23(35(36,37)38)25(42-28)45(30(49)54-33(4,5)6)20-24-26(40-18-17-39-24)44(11)56(12,51)52/h13-19H,20H2,1-12H3.
What are the key properties of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate?
tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate has a molecular weight of 810.85 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate is sourced from PubChem (CID 146252476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).