methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate

C29H28N2O2 — CID 134938872

IUPACmethyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate
SMILESC=C/C=N/[C@H](/C(C)=C/c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C29H28N2O2/c1-4-20-30-26(22(2)21-23-14-8-5-9-15-23)28(29(32)33-3)31-27(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h4-21,26,28H,1H2,2-3H3/b22-21+,30-20+/t26-,28+/m1/s1
InChIKeyBSONWSYVEWOWQS-RSADDYDISA-N
MW436.56 g/mol
LogP5.79
Rot. Bonds9

About methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate

methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate (PubChem CID 134938872) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate
PubChem CID134938872
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Namemethyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate
SMILESC=C/C=N/[C@H](/C(C)=C/c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C29H28N2O2/c1-4-20-30-26(22(2)21-23-14-8-5-9-15-23)28(29(32)33-3)31-27(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h4-21,26,28H,1H2,2-3H3/b22-21+,30-20+/t26-,28+/m1/s1
InChIKeyBSONWSYVEWOWQS-RSADDYDISA-N
XLogP5.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate?
The IUPAC name of methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate (CID 134938872) is methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate is C=C/C=N/[C@H](/C(C)=C/c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate?
The InChIKey is BSONWSYVEWOWQS-RSADDYDISA-N. The full InChI is InChI=1S/C29H28N2O2/c1-4-20-30-26(22(2)21-23-14-8-5-9-15-23)28(29(32)33-3)31-27(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h4-21,26,28H,1H2,2-3H3/b22-21+,30-20+/t26-,28+/m1/s1.
What are the key properties of methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate?
methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate has a molecular weight of 436.56 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-2-(benzhydrylideneamino)-4-methyl-5-phenyl-3-(prop-2-enylideneamino)pent-4-enoate is sourced from PubChem (CID 134938872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).