(Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide

C32H37NO5 — CID 170243761

IUPAC(Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide
SMILESC/C=C(/C)C(=O)NC[C@H]1[C@@H](Cc2ccc(-c3ccccc3)cc2)CO[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H37NO5/c1-6-21(2)32(34)33-19-27-26(16-22-12-14-24(15-13-22)23-10-8-7-9-11-23)20-38-30(27)25-17-28(35-3)31(37-5)29(18-25)36-4/h6-15,17-18,26-27,30H,16,19-20H2,1-5H3,(H,33,34)/b21-6-/t26-,27-,30+/m0/s1
InChIKeyREIAXPQGFLMVGL-FKPHMXDKSA-N
MW515.65 g/mol
LogP6.01
Rot. Bonds10

About (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide

(Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide (PubChem CID 170243761) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide
PubChem CID170243761
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Name(Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide
SMILESC/C=C(/C)C(=O)NC[C@H]1[C@@H](Cc2ccc(-c3ccccc3)cc2)CO[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H37NO5/c1-6-21(2)32(34)33-19-27-26(16-22-12-14-24(15-13-22)23-10-8-7-9-11-23)20-38-30(27)25-17-28(35-3)31(37-5)29(18-25)36-4/h6-15,17-18,26-27,30H,16,19-20H2,1-5H3,(H,33,34)/b21-6-/t26-,27-,30+/m0/s1
InChIKeyREIAXPQGFLMVGL-FKPHMXDKSA-N
XLogP6.01
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide with MolForge

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Related Compounds

(Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide
CID 170243733
[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
CID 118606462
4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
CID 118609980
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol
CID 118610081
[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11497321
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
(2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162911530
4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid
CID 175950921
N-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]-4-phenylbenzamide
CID 36936630
[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10025797

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide?
The IUPAC name of (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide (CID 170243761) is (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide.
What is the SMILES notation for (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide?
The canonical SMILES for (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide is C/C=C(/C)C(=O)NC[C@H]1[C@@H](Cc2ccc(-c3ccccc3)cc2)CO[C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide?
The InChIKey is REIAXPQGFLMVGL-FKPHMXDKSA-N. The full InChI is InChI=1S/C32H37NO5/c1-6-21(2)32(34)33-19-27-26(16-22-12-14-24(15-13-22)23-10-8-7-9-11-23)20-38-30(27)25-17-28(35-3)31(37-5)29(18-25)36-4/h6-15,17-18,26-27,30H,16,19-20H2,1-5H3,(H,33,34)/b21-6-/t26-,27-,30+/m0/s1.
What are the key properties of (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide?
(Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide has a molecular weight of 515.65 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide is sourced from PubChem (CID 170243761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).