5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid

C31H41N5O8 — CID 86706086

About 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid

5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid (PubChem CID 86706086) has the molecular formula C31H41N5O8 and a molecular weight of 611.70 g/mol. Its IUPAC name is 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
• PubChem CID: 86706086
• Molecular Formula: C31H41N5O8
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.30
• IUPAC Name: 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
• SMILES: CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(/C=C/C4(C(=O)O)COCOC4)cc3n2)N1
• InChI: InChI=1S/C31H41N5O8/c1-18(2)26(37)28(39)33-20(4)29(40)36-13-5-6-24(35-36)27(38)32-19(3)23-10-9-22-8-7-21(14-25(22)34-23)11-12-31(30(41)42)15-43-17-44-16-31/h7-12,14,18-20,24,26,35,37H,5-6,13,15-17H2,1-4H3,(H,32,38)(H,33,39)(H,41,42)/b12-11+/t19-,20+,24+,26+/m1/s1
• InChIKey: UXAODIFYSMABLL-GOZMEEBJSA-N
• XLogP: 1.52
• TPSA: 179.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid?

The IUPAC name of 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid (CID 86706086) is 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid.

What is the SMILES notation for 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid?

The canonical SMILES for 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid is CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(/C=C/C4(C(=O)O)COCOC4)cc3n2)N1.

What is the InChIKey of 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid?

The InChIKey is UXAODIFYSMABLL-GOZMEEBJSA-N. The full InChI is InChI=1S/C31H41N5O8/c1-18(2)26(37)28(39)33-20(4)29(40)36-13-5-6-24(35-36)27(38)32-19(3)23-10-9-22-8-7-21(14-25(22)34-23)11-12-31(30(41)42)15-43-17-44-16-31/h7-12,14,18-20,24,26,35,37H,5-6,13,15-17H2,1-4H3,(H,32,38)(H,33,39)(H,41,42)/b12-11+/t19-,20+,24+,26+/m1/s1.

What are the key properties of 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid?

5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid has a molecular weight of 611.70 g/mol, XLogP of 1.52, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 86706086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).