1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate

C32H34N2O6 — CID 177338310

IUPAC1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc(C)cc2)c2ccc(C)cc2)c1OC(=O)CC1CC1
InChIInChI=1S/C32H34N2O6/c1-19-6-12-24(13-7-19)28(25-14-8-20(2)9-15-25)22(4)39-32(37)21(3)34-31(36)29-30(26(38-5)16-17-33-29)40-27(35)18-23-10-11-23/h6-9,12-17,21,23H,10-11,18H2,1-5H3,(H,34,36)/t21-/m0/s1
InChIKeyPMSYZCAGBRWFEO-NRFANRHFSA-N
MW542.63 g/mol
LogP5.55
Rot. Bonds10

About 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate

1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 177338310) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID177338310
Molecular FormulaC32H34N2O6
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Name1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc(C)cc2)c2ccc(C)cc2)c1OC(=O)CC1CC1
InChIInChI=1S/C32H34N2O6/c1-19-6-12-24(13-7-19)28(25-14-8-20(2)9-15-25)22(4)39-32(37)21(3)34-31(36)29-30(26(38-5)16-17-33-29)40-27(35)18-23-10-11-23/h6-9,12-17,21,23H,10-11,18H2,1-5H3,(H,34,36)/t21-/m0/s1
InChIKeyPMSYZCAGBRWFEO-NRFANRHFSA-N
XLogP5.55
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 177338188
1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate
CID 177338315
1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate
CID 177338251
[2-[[(2S)-1-[1,1-bis(3,4-dimethoxyphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclopropanecarboxylate
CID 177338397
[2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 177338305
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
[2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate
CID 177338193
[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466745
[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758704
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 177338263
[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162758980

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate?
The IUPAC name of 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 177338310) is 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc(C)cc2)c2ccc(C)cc2)c1OC(=O)CC1CC1.
What is the InChIKey of 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate?
The InChIKey is PMSYZCAGBRWFEO-NRFANRHFSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-19-6-12-24(13-7-19)28(25-14-8-20(2)9-15-25)22(4)39-32(37)21(3)34-31(36)29-30(26(38-5)16-17-33-29)40-27(35)18-23-10-11-23/h6-9,12-17,21,23H,10-11,18H2,1-5H3,(H,34,36)/t21-/m0/s1.
What are the key properties of 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate?
1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 542.63 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 177338310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).