lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C30H30LiN3O5S2 — CID 173224846

IUPAClithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccnc2)cc1-c1ccccc1)C(=O)O.[H-].[Li+]
InChIInChI=1S/C30H29N3O5S2.Li.H/c1-39-18-16-28(30(35)36)32-29(34)26-15-14-25(19-27(26)23-11-6-3-7-12-23)40(37,38)33(24-13-8-17-31-20-24)21-22-9-4-2-5-10-22;;/h2-15,17,19-20,28H,16,18,21H2,1H3,(H,32,34)(H,35,36);;/q;+1;-1
InChIKeyROWPWSWDYCLZIC-UHFFFAOYSA-N
MW583.66 g/mol
LogP2.20
Rot. Bonds12

About lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173224846) has the molecular formula C30H30LiN3O5S2 and a molecular weight of 583.66 g/mol. Its IUPAC name is lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173224846
Molecular FormulaC30H30LiN3O5S2
Molecular Weight583.66 g/mol
Exact Mass583.18
IUPAC Namelithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccnc2)cc1-c1ccccc1)C(=O)O.[H-].[Li+]
InChIInChI=1S/C30H29N3O5S2.Li.H/c1-39-18-16-28(30(35)36)32-29(34)26-15-14-25(19-27(26)23-11-6-3-7-12-23)40(37,38)33(24-13-8-17-31-20-24)21-22-9-4-2-5-10-22;;/h2-15,17,19-20,28H,16,18,21H2,1H3,(H,32,34)(H,35,36);;/q;+1;-1
InChIKeyROWPWSWDYCLZIC-UHFFFAOYSA-N
XLogP2.20
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride with MolForge

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Launch Full Analysis

Related Compounds

4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57228749
2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-chloro-4-fluorophenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 23436309
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
CID 20623823
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925
lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699319
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
(2S)-2-[[4-[[cyclohexylmethyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530610

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173224846) is lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCCC(NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2cccnc2)cc1-c1ccccc1)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is ROWPWSWDYCLZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S2.Li.H/c1-39-18-16-28(30(35)36)32-29(34)26-15-14-25(19-27(26)23-11-6-3-7-12-23)40(37,38)33(24-13-8-17-31-20-24)21-22-9-4-2-5-10-22;;/h2-15,17,19-20,28H,16,18,21H2,1H3,(H,32,34)(H,35,36);;/q;+1;-1.
What are the key properties of lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 583.66 g/mol, XLogP of 2.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173224846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).