[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate

C29H29NO6 — CID 138523251

IUPAC[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc([C@@H](CNC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H29NO6/c1-33-24-18-23(19-25(34-2)29(24)35-3)26(36-28(32)17-15-22-12-8-5-9-13-22)20-30-27(31)16-14-21-10-6-4-7-11-21/h4-19,26H,20H2,1-3H3,(H,30,31)/b16-14+,17-15+/t26-/m1/s1
InChIKeyNHOMJMAJLKYBFK-NFWBPRKJSA-N
MW487.55 g/mol
LogP4.84
Rot. Bonds11

About [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate

[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 138523251) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
PubChem CID138523251
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc([C@@H](CNC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H29NO6/c1-33-24-18-23(19-25(34-2)29(24)35-3)26(36-28(32)17-15-22-12-8-5-9-13-22)20-30-27(31)16-14-21-10-6-4-7-11-21/h4-19,26H,20H2,1-3H3,(H,30,31)/b16-14+,17-15+/t26-/m1/s1
InChIKeyNHOMJMAJLKYBFK-NFWBPRKJSA-N
XLogP4.84
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(3-phenylprop-2-enoylamino)-1-(3,4,5-trimethoxyphenyl)ethyl] 3-phenylprop-2-enoate
CID 130362689
[(1S)-1-(2,3-dimethoxyphenyl)-2-(3-phenylprop-2-enoylamino)ethyl] 3-phenylprop-2-enoate
CID 130362657
[2-(butanoylamino)-1-(3,4-dimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
CID 155112234
1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6020428
(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11223344
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
(E)-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]prop-2-enamide
CID 19166546

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate (CID 138523251) is [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate is COc1cc([C@@H](CNC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is NHOMJMAJLKYBFK-NFWBPRKJSA-N. The full InChI is InChI=1S/C29H29NO6/c1-33-24-18-23(19-25(34-2)29(24)35-3)26(36-28(32)17-15-22-12-8-5-9-13-22)20-30-27(31)16-14-21-10-6-4-7-11-21/h4-19,26H,20H2,1-3H3,(H,30,31)/b16-14+,17-15+/t26-/m1/s1.
What are the key properties of [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate?
[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 487.55 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 138523251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).