sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

C27H28N3NaO3S — CID 23700509

IUPACsodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2cnccc2N(C)C)cc1-c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C27H29N3O3S.Na/c1-30(2)25-13-15-28-18-21(25)11-9-19-10-12-22(23(17-19)20-7-5-4-6-8-20)26(31)29-24(27(32)33)14-16-34-3;/h4-13,15,17-18,24H,14,16H2,1-3H3,(H,29,31)(H,32,33);/q;+1/p-1/b11-9+;
InChIKeySMDWDUXJENTEDE-LBEJWNQZSA-M
MW497.60 g/mol
LogP0.59
Rot. Bonds10

About sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate

sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 23700509) has the molecular formula C27H28N3NaO3S and a molecular weight of 497.60 g/mol. Its IUPAC name is sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namesodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID23700509
Molecular FormulaC27H28N3NaO3S
Molecular Weight497.60 g/mol
Exact Mass497.17
IUPAC Namesodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2cnccc2N(C)C)cc1-c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C27H29N3O3S.Na/c1-30(2)25-13-15-28-18-21(25)11-9-19-10-12-22(23(17-19)20-7-5-4-6-8-20)26(31)29-24(27(32)33)14-16-34-3;/h4-13,15,17-18,24H,14,16H2,1-3H3,(H,29,31)(H,32,33);/q;+1/p-1/b11-9+;
InChIKeySMDWDUXJENTEDE-LBEJWNQZSA-M
XLogP0.59
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 23700523
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623232
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926794
lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59926699
lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224937
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649007
CID 70226086
CID 70226086
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926518
lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20623262
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate (CID 23700509) is sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(/C=C/c2cnccc2N(C)C)cc1-c1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is SMDWDUXJENTEDE-LBEJWNQZSA-M. The full InChI is InChI=1S/C27H29N3O3S.Na/c1-30(2)25-13-15-28-18-21(25)11-9-19-10-12-22(23(17-19)20-7-5-4-6-8-20)26(31)29-24(27(32)33)14-16-34-3;/h4-13,15,17-18,24H,14,16H2,1-3H3,(H,29,31)(H,32,33);/q;+1/p-1/b11-9+;.
What are the key properties of sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate?
sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 497.60 g/mol, XLogP of 0.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 23700509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).