methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate

C28H29NO5 — CID 134918487

IUPACmethyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate
SMILESC=C[C@H](c1ccc(OC)cc1OC)[C@@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C28H29NO5/c1-5-24(23-17-16-22(32-2)18-25(23)33-3)28(27(31)34-4,19-20-12-8-6-9-13-20)29-26(30)21-14-10-7-11-15-21/h5-18,24H,1,19H2,2-4H3,(H,29,30)/t24-,28-/m1/s1
InChIKeyCKDPLCPYTATDOB-UFHPHHKVSA-N
MW459.54 g/mol
LogP4.56
Rot. Bonds10

About methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate

methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate (PubChem CID 134918487) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate
PubChem CID134918487
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namemethyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate
SMILESC=C[C@H](c1ccc(OC)cc1OC)[C@@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C28H29NO5/c1-5-24(23-17-16-22(32-2)18-25(23)33-3)28(27(31)34-4,19-20-12-8-6-9-13-20)29-26(30)21-14-10-7-11-15-21/h5-18,24H,1,19H2,2-4H3,(H,29,30)/t24-,28-/m1/s1
InChIKeyCKDPLCPYTATDOB-UFHPHHKVSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate?
The IUPAC name of methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate (CID 134918487) is methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate.
What is the SMILES notation for methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate?
The canonical SMILES for methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate is C=C[C@H](c1ccc(OC)cc1OC)[C@@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate?
The InChIKey is CKDPLCPYTATDOB-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H29NO5/c1-5-24(23-17-16-22(32-2)18-25(23)33-3)28(27(31)34-4,19-20-12-8-6-9-13-20)29-26(30)21-14-10-7-11-15-21/h5-18,24H,1,19H2,2-4H3,(H,29,30)/t24-,28-/m1/s1.
What are the key properties of methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate?
methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate has a molecular weight of 459.54 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate is sourced from PubChem (CID 134918487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).