tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate

C27H41FIN5O6 — CID 154628108

IUPACtert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
SMILESCN1CN(/C(=N\C(=O)OC(C)(C)C)N(CCc2ccc(OCCCI)c(F)c2)C(=O)OC(C)(C)C)CN(C)C1=O
InChIInChI=1S/C27H41FIN5O6/c1-26(2,3)39-23(35)30-22(33-17-31(7)24(36)32(8)18-33)34(25(37)40-27(4,5)6)14-12-19-10-11-21(20(28)16-19)38-15-9-13-29/h10-11,16H,9,12-15,17-18H2,1-8H3/b30-22+
InChIKeyKPMFVXRSDFGYDA-JBASAIQMSA-N
MW677.56 g/mol
LogP5.31
Rot. Bonds7

About tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate

tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate (PubChem CID 154628108) has the molecular formula C27H41FIN5O6 and a molecular weight of 677.56 g/mol. Its IUPAC name is tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
PubChem CID154628108
Molecular FormulaC27H41FIN5O6
Molecular Weight677.56 g/mol
Exact Mass677.21
IUPAC Nametert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
SMILESCN1CN(/C(=N\C(=O)OC(C)(C)C)N(CCc2ccc(OCCCI)c(F)c2)C(=O)OC(C)(C)C)CN(C)C1=O
InChIInChI=1S/C27H41FIN5O6/c1-26(2,3)39-23(35)30-22(33-17-31(7)24(36)32(8)18-33)34(25(37)40-27(4,5)6)14-12-19-10-11-21(20(28)16-19)38-15-9-13-29/h10-11,16H,9,12-15,17-18H2,1-8H3/b30-22+
InChIKeyKPMFVXRSDFGYDA-JBASAIQMSA-N
XLogP5.31
TPSA104.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate (CID 154628108) is tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate is CN1CN(/C(=N\C(=O)OC(C)(C)C)N(CCc2ccc(OCCCI)c(F)c2)C(=O)OC(C)(C)C)CN(C)C1=O.
What is the InChIKey of tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate?
The InChIKey is KPMFVXRSDFGYDA-JBASAIQMSA-N. The full InChI is InChI=1S/C27H41FIN5O6/c1-26(2,3)39-23(35)30-22(33-17-31(7)24(36)32(8)18-33)34(25(37)40-27(4,5)6)14-12-19-10-11-21(20(28)16-19)38-15-9-13-29/h10-11,16H,9,12-15,17-18H2,1-8H3/b30-22+.
What are the key properties of tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate?
tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate has a molecular weight of 677.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 154628108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).