methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen

C24H31N7O5S — CID 142353929

IUPACmethyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen
SMILESCO/C=N\C=C/C(=C/n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccc1)OC.[H][H]
InChIInChI=1S/C24H29N7O5S.H2/c1-17-13-26-22(27-14-17)21(36-5)18(2)37(32,33)30-24-29-28-23(19-9-7-6-8-10-19)31(24)15-20(35-4)11-12-25-16-34-3;/h6-16,18,21H,1-5H3,(H,29,30);1H/b12-11-,20-15-,25-16-;/t18-,21-;/m0./s1
InChIKeyOUZKHOYAMNWNLS-IAERPLPUSA-N
MW529.62 g/mol
LogP3.44
Rot. Bonds12

About methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen

methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen (PubChem CID 142353929) has the molecular formula C24H31N7O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen.

Molecular Properties

Compound Namemethyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen
PubChem CID142353929
Molecular FormulaC24H31N7O5S
Molecular Weight529.62 g/mol
Exact Mass529.21
IUPAC Namemethyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen
SMILESCO/C=N\C=C/C(=C/n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccc1)OC.[H][H]
InChIInChI=1S/C24H29N7O5S.H2/c1-17-13-26-22(27-14-17)21(36-5)18(2)37(32,33)30-24-29-28-23(19-9-7-6-8-10-19)31(24)15-20(35-4)11-12-25-16-34-3;/h6-16,18,21H,1-5H3,(H,29,30);1H/b12-11-,20-15-,25-16-;/t18-,21-;/m0./s1
InChIKeyOUZKHOYAMNWNLS-IAERPLPUSA-N
XLogP3.44
TPSA142.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen?
The IUPAC name of methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen (CID 142353929) is methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen.
What is the SMILES notation for methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen?
The canonical SMILES for methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen is CO/C=N\C=C/C(=C/n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccc1)OC.[H][H].
What is the InChIKey of methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen?
The InChIKey is OUZKHOYAMNWNLS-IAERPLPUSA-N. The full InChI is InChI=1S/C24H29N7O5S.H2/c1-17-13-26-22(27-14-17)21(36-5)18(2)37(32,33)30-24-29-28-23(19-9-7-6-8-10-19)31(24)15-20(35-4)11-12-25-16-34-3;/h6-16,18,21H,1-5H3,(H,29,30);1H/b12-11-,20-15-,25-16-;/t18-,21-;/m0./s1.
What are the key properties of methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen?
methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen has a molecular weight of 529.62 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1Z,3Z)-3-methoxy-4-[3-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylamino]-5-phenyl-1,2,4-triazol-4-yl]buta-1,3-dienyl]methanimidate;molecular hydrogen is sourced from PubChem (CID 142353929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).