methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate

C28H25N5O4 — CID 74501625

IUPACmethyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)cc(NC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C28H25N5O4/c1-37-28(36)22-14-20(15-23(16-22)30-25(34)13-12-19-8-4-2-5-9-19)18-29-26(35)17-24-31-27(33-32-24)21-10-6-3-7-11-21/h2-16H,17-18H2,1H3,(H,29,35)(H,30,34)(H,31,32,33)
InChIKeyWDSIZQCMKPTJEP-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.77
Rot. Bonds9

About methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate

methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate (PubChem CID 74501625) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate
PubChem CID74501625
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Namemethyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)cc(NC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C28H25N5O4/c1-37-28(36)22-14-20(15-23(16-22)30-25(34)13-12-19-8-4-2-5-9-19)18-29-26(35)17-24-31-27(33-32-24)21-10-6-3-7-11-21/h2-16H,17-18H2,1H3,(H,29,35)(H,30,34)(H,31,32,33)
InChIKeyWDSIZQCMKPTJEP-UHFFFAOYSA-N
XLogP3.77
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
CID 42367388
methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
CID 74416619
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
CID 1358416
(Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide
CID 99690618
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-phenylprop-2-enamide
CID 35332007
methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate
CID 55845795
(E)-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 874970
N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-pyridin-2-ylacetamide
CID 77083716
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
(E)-3-phenyl-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 17102397

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate (CID 74501625) is methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate is COC(=O)c1cc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)cc(NC(=O)C=Cc2ccccc2)c1.
What is the InChIKey of methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate?
The InChIKey is WDSIZQCMKPTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-37-28(36)22-14-20(15-23(16-22)30-25(34)13-12-19-8-4-2-5-9-19)18-29-26(35)17-24-31-27(33-32-24)21-10-6-3-7-11-21/h2-16H,17-18H2,1H3,(H,29,35)(H,30,34)(H,31,32,33).
What are the key properties of methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate?
methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate has a molecular weight of 495.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-phenylprop-2-enoylamino)-5-[[[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 74501625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).