tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate

C31H42F2N6O6 — CID 144934179

IUPACtert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate
SMILESCOc1ccc(C(N)c2c(F)ccc(CN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N3CN(C)C(=O)N(C)C3)c2F)cc1
InChIInChI=1S/C31H42F2N6O6/c1-30(2,3)44-27(40)35-26(38-17-36(7)28(41)37(8)18-38)39(29(42)45-31(4,5)6)16-20-12-15-22(32)23(24(20)33)25(34)19-10-13-21(43-9)14-11-19/h10-15,25H,16-18,34H2,1-9H3/b35-26+
InChIKeyLFTFAPBVMZVWSM-MDAYZVFASA-N
MW632.71 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate

tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate (PubChem CID 144934179) has the molecular formula C31H42F2N6O6 and a molecular weight of 632.71 g/mol. Its IUPAC name is tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate
PubChem CID144934179
Molecular FormulaC31H42F2N6O6
Molecular Weight632.71 g/mol
Exact Mass632.31
IUPAC Nametert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate
SMILESCOc1ccc(C(N)c2c(F)ccc(CN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N3CN(C)C(=O)N(C)C3)c2F)cc1
InChIInChI=1S/C31H42F2N6O6/c1-30(2,3)44-27(40)35-26(38-17-36(7)28(41)37(8)18-38)39(29(42)45-31(4,5)6)16-20-12-15-22(32)23(24(20)33)25(34)19-10-13-21(43-9)14-11-19/h10-15,25H,16-18,34H2,1-9H3/b35-26+
InChIKeyLFTFAPBVMZVWSM-MDAYZVFASA-N
XLogP5.26
TPSA130.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate (CID 144934179) is tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate is COc1ccc(C(N)c2c(F)ccc(CN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N3CN(C)C(=O)N(C)C3)c2F)cc1.
What is the InChIKey of tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?
The InChIKey is LFTFAPBVMZVWSM-MDAYZVFASA-N. The full InChI is InChI=1S/C31H42F2N6O6/c1-30(2,3)44-27(40)35-26(38-17-36(7)28(41)37(8)18-38)39(29(42)45-31(4,5)6)16-20-12-15-22(32)23(24(20)33)25(34)19-10-13-21(43-9)14-11-19/h10-15,25H,16-18,34H2,1-9H3/b35-26+.
What are the key properties of tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate?
tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate has a molecular weight of 632.71 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[amino-(4-methoxyphenyl)methyl]-2,4-difluorophenyl]methyl]-N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamate is sourced from PubChem (CID 144934179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).