[[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate

C32H42F3IN4O9S — CID 158002534

IUPAC[[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCOc1ccc(I(OS(=O)(=O)C(F)(F)F)c2cccc(CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)C3CN(C)C(=O)N(C)C3)c2)cc1
InChIInChI=1S/C32H42F3IN4O9S/c1-30(2,3)47-27(41)37-26(22-19-38(7)28(42)39(8)20-22)40(29(43)48-31(4,5)6)18-21-11-10-12-24(17-21)36(49-50(44,45)32(33,34)35)23-13-15-25(46-9)16-14-23/h10-17,22H,18-20H2,1-9H3
InChIKeyYBEXRRLALBFAPH-UHFFFAOYSA-N
MW842.67 g/mol
LogP6.71
Rot. Bonds8

About [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate

[[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 158002534) has the molecular formula C32H42F3IN4O9S and a molecular weight of 842.67 g/mol. Its IUPAC name is [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID158002534
Molecular FormulaC32H42F3IN4O9S
Molecular Weight842.67 g/mol
Exact Mass842.17
IUPAC Name[[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCOc1ccc(I(OS(=O)(=O)C(F)(F)F)c2cccc(CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)C3CN(C)C(=O)N(C)C3)c2)cc1
InChIInChI=1S/C32H42F3IN4O9S/c1-30(2,3)47-27(41)37-26(22-19-38(7)28(42)39(8)20-22)40(29(43)48-31(4,5)6)18-21-11-10-12-24(17-21)36(49-50(44,45)32(33,34)35)23-13-15-25(46-9)16-14-23/h10-17,22H,18-20H2,1-9H3
InChIKeyYBEXRRLALBFAPH-UHFFFAOYSA-N
XLogP6.71
TPSA144.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 158002534) is [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate is COc1ccc(I(OS(=O)(=O)C(F)(F)F)c2cccc(CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)C3CN(C)C(=O)N(C)C3)c2)cc1.
What is the InChIKey of [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is YBEXRRLALBFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3IN4O9S/c1-30(2,3)47-27(41)37-26(22-19-38(7)28(42)39(8)20-22)40(29(43)48-31(4,5)6)18-21-11-10-12-24(17-21)36(49-50(44,45)32(33,34)35)23-13-15-25(46-9)16-14-23/h10-17,22H,18-20H2,1-9H3.
What are the key properties of [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 842.67 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[[C-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-(4-methoxyphenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 158002534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).