[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate

C49H48N6O6S — CID 70590646

IUPAC[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate
SMILESCC(C)C(Nc1ccccc1)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1.CSc1ccc(NC(C(=O)OC(C#N)c2cccc(Oc3ccccc3)n2)C(C)C)cc1
InChIInChI=1S/C25H25N3O3S.C24H23N3O3/c1-17(2)24(27-18-12-14-20(32-3)15-13-18)25(29)31-22(16-26)21-10-7-11-23(28-21)30-19-8-5-4-6-9-19;1-17(2)23(26-18-10-5-3-6-11-18)24(28)30-21(16-25)20-14-9-15-22(27-20)29-19-12-7-4-8-13-19/h4-15,17,22,24,27H,1-3H3;3-15,17,21,23,26H,1-2H3
InChIKeyDOSGWOMFFYKRFJ-UHFFFAOYSA-N
MW849.03 g/mol
LogP10.96
Rot. Bonds17

About [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate

[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate (PubChem CID 70590646) has the molecular formula C49H48N6O6S and a molecular weight of 849.03 g/mol. Its IUPAC name is [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate.

Molecular Properties

Compound Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate
PubChem CID70590646
Molecular FormulaC49H48N6O6S
Molecular Weight849.03 g/mol
Exact Mass848.34
IUPAC Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate
SMILESCC(C)C(Nc1ccccc1)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1.CSc1ccc(NC(C(=O)OC(C#N)c2cccc(Oc3ccccc3)n2)C(C)C)cc1
InChIInChI=1S/C25H25N3O3S.C24H23N3O3/c1-17(2)24(27-18-12-14-20(32-3)15-13-18)25(29)31-22(16-26)21-10-7-11-23(28-21)30-19-8-5-4-6-9-19;1-17(2)23(26-18-10-5-3-6-11-18)24(28)30-21(16-25)20-14-9-15-22(27-20)29-19-12-7-4-8-13-19/h4-15,17,22,24,27H,1-3H3;3-15,17,21,23,26H,1-2H3
InChIKeyDOSGWOMFFYKRFJ-UHFFFAOYSA-N
XLogP10.96
TPSA168.48 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.03
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate with MolForge

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Related Compounds

[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate
CID 70590647
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
CID 54007201
[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 54101824
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate
CID 70599710
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462
[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate
CID 88751979
1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
CID 88718090
[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate
CID 54418341
1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
CID 88718056
1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
CID 88754147
trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173404670
trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88654560

Frequently Asked Questions

What is the IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate?
The IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate (CID 70590646) is [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate.
What is the SMILES notation for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate?
The canonical SMILES for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate is CC(C)C(Nc1ccccc1)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1.CSc1ccc(NC(C(=O)OC(C#N)c2cccc(Oc3ccccc3)n2)C(C)C)cc1.
What is the InChIKey of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate?
The InChIKey is DOSGWOMFFYKRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S.C24H23N3O3/c1-17(2)24(27-18-12-14-20(32-3)15-13-18)25(29)31-22(16-26)21-10-7-11-23(28-21)30-19-8-5-4-6-9-19;1-17(2)23(26-18-10-5-3-6-11-18)24(28)30-21(16-25)20-14-9-15-22(27-20)29-19-12-7-4-8-13-19/h4-15,17,22,24,27H,1-3H3;3-15,17,21,23,26H,1-2H3.
What are the key properties of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate?
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate has a molecular weight of 849.03 g/mol, XLogP of 10.96, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate is sourced from PubChem (CID 70590646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).