sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C30H39N2NaO4SSi — CID 173224914

IUPACsodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(C(O[Si](C)(C)C(C)(C)C)c2ccncc2)cc1-c1ccccc1)C(=O)O.[H-].[Na+]
InChIInChI=1S/C30H38N2O4SSi.Na.H/c1-30(2,3)38(5,6)36-27(22-14-17-31-18-15-22)23-12-13-24(25(20-23)21-10-8-7-9-11-21)28(33)32-26(29(34)35)16-19-37-4;;/h7-15,17-18,20,26-27H,16,19H2,1-6H3,(H,32,33)(H,34,35);;/q;+1;-1
InChIKeyOBWYLVRXCJGRLN-UHFFFAOYSA-N
MW574.80 g/mol
LogP3.91
Rot. Bonds11

About sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173224914) has the molecular formula C30H39N2NaO4SSi and a molecular weight of 574.80 g/mol. Its IUPAC name is sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namesodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173224914
Molecular FormulaC30H39N2NaO4SSi
Molecular Weight574.80 g/mol
Exact Mass574.23
IUPAC Namesodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(C(O[Si](C)(C)C(C)(C)C)c2ccncc2)cc1-c1ccccc1)C(=O)O.[H-].[Na+]
InChIInChI=1S/C30H38N2O4SSi.Na.H/c1-30(2,3)38(5,6)36-27(22-14-17-31-18-15-22)23-12-13-24(25(20-23)21-10-8-7-9-11-21)28(33)32-26(29(34)35)16-19-37-4;;/h7-15,17-18,20,26-27H,16,19H2,1-6H3,(H,32,33)(H,34,35);;/q;+1;-1
InChIKeyOBWYLVRXCJGRLN-UHFFFAOYSA-N
XLogP3.91
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.80
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
CID 54192764
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
(2S)-2-[[4-[(1-methylimidazole-2-carbonyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927098
methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 57216319
lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281146
lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014012
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
lithium;hydride;2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282016
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
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173224914) is sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCCC(NC(=O)c1ccc(C(O[Si](C)(C)C(C)(C)C)c2ccncc2)cc1-c1ccccc1)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is OBWYLVRXCJGRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4SSi.Na.H/c1-30(2,3)38(5,6)36-27(22-14-17-31-18-15-22)23-12-13-24(25(20-23)21-10-8-7-9-11-21)28(33)32-26(29(34)35)16-19-37-4;;/h7-15,17-18,20,26-27H,16,19H2,1-6H3,(H,32,33)(H,34,35);;/q;+1;-1.
What are the key properties of sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 574.80 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[4-[[tert-butyl(dimethyl)silyl]oxy-pyridin-4-ylmethyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173224914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).