6-[(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]-1,4-dioxepane-6-carboxylic acid

C32H43N5O8 — CID 86706121

IUPAC6-[(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]-1,4-dioxepane-6-carboxylic acid
SMILESCC(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)COCCOC4)cc3n2)N1
InChIInChI=1S/C32H43N5O8/c1-19(2)27(38)29(40)34-21(4)30(41)37-13-5-6-25(36-37)28(39)33-20(3)24-10-9-23-8-7-22(16-26(23)35-24)11-12-32(31(42)43)17-44-14-15-45-18-32/h7-12,16,19-21,25,27,36,38H,5-6,13-15,17-18H2,1-4H3,(H,33,39)(H,34,40)(H,42,43)/b12-11+/t20-,21+,25+,27+/m1/s1
InChIKeyOMSBCSDTUKWHPZ-KJKRJXCASA-N
MW625.72 g/mol
LogP1.56
Rot. Bonds10

About 6-[(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]-1,4-dioxepane-6-carboxylic acid

6-[(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]-1,4-dioxepane-6-carboxylic acid (PubChem CID 86706121) has the molecular formula C32H43N5O8 and a molecular weight of 625.72 g/mol. Its IUPAC name is 6-[(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]-1,4-dioxepane-6-carboxylic acid.

Molecular Properties

Compound Name6-[(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]-1,4-dioxepane-6-carboxylic acid
PubChem CID86706121
Molecular FormulaC32H43N5O8
Molecular Weight625.72 g/mol
Exact Mass625.31
IUPAC Name6-[(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]-1,4-dioxepane-6-carboxylic acid
SMILESCC(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)COCCOC4)cc3n2)N1
InChIInChI=1S/C32H43N5O8/c1-19(2)27(38)29(40)34-21(4)30(41)37-13-5-6-25(36-37)28(39)33-20(3)24-10-9-23-8-7-22(16-26(23)35-24)11-12-32(31(42)43)17-44-14-15-45-18-32/h7-12,16,19-21,25,27,36,38H,5-6,13-15,17-18H2,1-4H3,(H,33,39)(H,34,40)(H,42,43)/b12-11+/t20-,21+,25+,27+/m1/s1
InChIKeyOMSBCSDTUKWHPZ-KJKRJXCASA-N
XLogP1.56
TPSA179.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.72
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[(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]-1,4-dioxepane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(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]-1,4-dioxepane-6-carboxylic acid?
The IUPAC name of 6-[(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]-1,4-dioxepane-6-carboxylic acid (CID 86706121) is 6-[(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]-1,4-dioxepane-6-carboxylic acid.
What is the SMILES notation for 6-[(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]-1,4-dioxepane-6-carboxylic acid?
The canonical SMILES for 6-[(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]-1,4-dioxepane-6-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)COCCOC4)cc3n2)N1.
What is the InChIKey of 6-[(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]-1,4-dioxepane-6-carboxylic acid?
The InChIKey is OMSBCSDTUKWHPZ-KJKRJXCASA-N. The full InChI is InChI=1S/C32H43N5O8/c1-19(2)27(38)29(40)34-21(4)30(41)37-13-5-6-25(36-37)28(39)33-20(3)24-10-9-23-8-7-22(16-26(23)35-24)11-12-32(31(42)43)17-44-14-15-45-18-32/h7-12,16,19-21,25,27,36,38H,5-6,13-15,17-18H2,1-4H3,(H,33,39)(H,34,40)(H,42,43)/b12-11+/t20-,21+,25+,27+/m1/s1.
What are the key properties of 6-[(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]-1,4-dioxepane-6-carboxylic acid?
6-[(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]-1,4-dioxepane-6-carboxylic acid has a molecular weight of 625.72 g/mol, XLogP of 1.56, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(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]-1,4-dioxepane-6-carboxylic acid is sourced from PubChem (CID 86706121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).