2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid

C33H45N5O8 — CID 86706171

About 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid

2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid (PubChem CID 86706171) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid
• PubChem CID: 86706171
• Molecular Formula: C33H45N5O8
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: 2-[(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]-5,5-dimethyl-1,4-dioxane-2-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)COC(C)(C)CO4)cc3n2)N1
• InChI: InChI=1S/C33H45N5O8/c1-19(2)27(39)29(41)35-21(4)30(42)38-15-7-8-25(37-38)28(40)34-20(3)24-12-11-23-10-9-22(16-26(23)36-24)13-14-33(31(43)44)18-45-32(5,6)17-46-33/h9-14,16,19-21,25,27,37,39H,7-8,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,43,44)/b14-13+/t20-,21+,25+,27+,33?/m1/s1
• InChIKey: UYDGNTOSYRPNLA-ROHUMJJNSA-N
• XLogP: 2.09
• TPSA: 179.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid?

The IUPAC name of 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid (CID 86706171) is 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid.

What is the SMILES notation for 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid?

The canonical SMILES for 2-[(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]-5,5-dimethyl-1,4-dioxane-2-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)COC(C)(C)CO4)cc3n2)N1.

What is the InChIKey of 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid?

The InChIKey is UYDGNTOSYRPNLA-ROHUMJJNSA-N. The full InChI is InChI=1S/C33H45N5O8/c1-19(2)27(39)29(41)35-21(4)30(42)38-15-7-8-25(37-38)28(40)34-20(3)24-12-11-23-10-9-22(16-26(23)36-24)13-14-33(31(43)44)18-45-32(5,6)17-46-33/h9-14,16,19-21,25,27,37,39H,7-8,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,43,44)/b14-13+/t20-,21+,25+,27+,33?/m1/s1.

What are the key properties of 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid?

2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid has a molecular weight of 639.75 g/mol, XLogP of 2.09, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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]-5,5-dimethyl-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 86706171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).