disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate

C25H25N3Na2O5 — CID 140935967

About disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate

disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate (PubChem CID 140935967) has the molecular formula C25H25N3Na2O5 and a molecular weight of 493.47 g/mol. Its IUPAC name is disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate
• PubChem CID: 140935967
• Molecular Formula: C25H25N3Na2O5
• Molecular Weight: 493.47 g/mol
• Exact Mass: 493.16
• IUPAC Name: disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate
• SMILES: Cc1ccc(Cc2cccc([C@H](CC(=O)[O-])NC(=O)Nc3c([O-])c(C)cn(C)c3=O)c2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C25H27N3O5.2Na/c1-15-7-9-17(10-8-15)11-18-5-4-6-19(12-18)20(13-21(29)30)26-25(33)27-22-23(31)16(2)14-28(3)24(22)32;;/h4-10,12,14,20,31H,11,13H2,1-3H3,(H,29,30)(H2,26,27,33);;/q;2*+1/p-2/t20-;;/m0../s1
• InChIKey: PZUTUVKYYFGKOS-FJSYBICCSA-L
• XLogP: -4.32
• TPSA: 126.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	-4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate?

The IUPAC name of disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate (CID 140935967) is disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate.

What is the SMILES notation for disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate?

The canonical SMILES for disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate is Cc1ccc(Cc2cccc([C@H](CC(=O)[O-])NC(=O)Nc3c([O-])c(C)cn(C)c3=O)c2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate?

The InChIKey is PZUTUVKYYFGKOS-FJSYBICCSA-L. The full InChI is InChI=1S/C25H27N3O5.2Na/c1-15-7-9-17(10-8-15)11-18-5-4-6-19(12-18)20(13-21(29)30)26-25(33)27-22-23(31)16(2)14-28(3)24(22)32;;/h4-10,12,14,20,31H,11,13H2,1-3H3,(H,29,30)(H2,26,27,33);;/q;2*+1/p-2/t20-;;/m0../s1.

What are the key properties of disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate?

disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate has a molecular weight of 493.47 g/mol, XLogP of -4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3S)-3-[(1,5-dimethyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 140935967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).