6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid

C40H38N2O7S — CID 68670984

IUPAC6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)O)cn1)C(=C[C@H]1CCC2(C1)O[C@H](c1ccccc1)[C@@H](c1ccccc1)O2)c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1
InChIInChI=1S/C40H38N2O7S/c43-38(42-35-18-14-30(24-41-35)39(44)45)33(29-13-17-34(32(22-29)26-11-12-26)50(46,47)31-15-16-31)21-25-19-20-40(23-25)48-36(27-7-3-1-4-8-27)37(49-40)28-9-5-2-6-10-28/h1-10,13-14,17-18,21-22,24-26,31,36-37H,11-12,15-16,19-20,23H2,(H,44,45)(H,41,42,43)/t25-,36-,37-/m1/s1
InChIKeyCJWBVEYYLFYIGU-LTXVMEGZSA-N
MW690.82 g/mol
LogP7.64
Rot. Bonds10

About 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid

6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid (PubChem CID 68670984) has the molecular formula C40H38N2O7S and a molecular weight of 690.82 g/mol. Its IUPAC name is 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid
PubChem CID68670984
Molecular FormulaC40H38N2O7S
Molecular Weight690.82 g/mol
Exact Mass690.24
IUPAC Name6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)O)cn1)C(=C[C@H]1CCC2(C1)O[C@H](c1ccccc1)[C@@H](c1ccccc1)O2)c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1
InChIInChI=1S/C40H38N2O7S/c43-38(42-35-18-14-30(24-41-35)39(44)45)33(29-13-17-34(32(22-29)26-11-12-26)50(46,47)31-15-16-31)21-25-19-20-40(23-25)48-36(27-7-3-1-4-8-27)37(49-40)28-9-5-2-6-10-28/h1-10,13-14,17-18,21-22,24-26,31,36-37H,11-12,15-16,19-20,23H2,(H,44,45)(H,41,42,43)/t25-,36-,37-/m1/s1
InChIKeyCJWBVEYYLFYIGU-LTXVMEGZSA-N
XLogP7.64
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid (CID 68670984) is 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid is O=C(Nc1ccc(C(=O)O)cn1)C(=C[C@H]1CCC2(C1)O[C@H](c1ccccc1)[C@@H](c1ccccc1)O2)c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1.
What is the InChIKey of 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is CJWBVEYYLFYIGU-LTXVMEGZSA-N. The full InChI is InChI=1S/C40H38N2O7S/c43-38(42-35-18-14-30(24-41-35)39(44)45)33(29-13-17-34(32(22-29)26-11-12-26)50(46,47)31-15-16-31)21-25-19-20-40(23-25)48-36(27-7-3-1-4-8-27)37(49-40)28-9-5-2-6-10-28/h1-10,13-14,17-18,21-22,24-26,31,36-37H,11-12,15-16,19-20,23H2,(H,44,45)(H,41,42,43)/t25-,36-,37-/m1/s1.
What are the key properties of 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid?
6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 690.82 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 68670984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).