4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide

C22H30N2O7 — CID 46229705

IUPAC4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide
SMILESC#CCOc1ccc(C(=O)CCC(=O)NCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C22H30N2O7/c1-2-12-31-16-6-4-15(5-7-16)18(26)8-9-20(28)23-10-3-11-24-13-19(27)22(30)21(29)17(24)14-25/h1,4-7,17,19,21-22,25,27,29-30H,3,8-14H2,(H,23,28)/t17-,19+,21-,22-/m1/s1
InChIKeyAAWCULUAQOJFJX-HGIWEUDGSA-N
MW434.49 g/mol
LogP-1.07
Rot. Bonds11

About 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide

4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide (PubChem CID 46229705) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide.

Molecular Properties

Compound Name4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide
PubChem CID46229705
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide
SMILESC#CCOc1ccc(C(=O)CCC(=O)NCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C22H30N2O7/c1-2-12-31-16-6-4-15(5-7-16)18(26)8-9-20(28)23-10-3-11-24-13-19(27)22(30)21(29)17(24)14-25/h1,4-7,17,19,21-22,25,27,29-30H,3,8-14H2,(H,23,28)/t17-,19+,21-,22-/m1/s1
InChIKeyAAWCULUAQOJFJX-HGIWEUDGSA-N
XLogP-1.07
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide?
The IUPAC name of 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide (CID 46229705) is 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide.
What is the SMILES notation for 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide?
The canonical SMILES for 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide is C#CCOc1ccc(C(=O)CCC(=O)NCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1.
What is the InChIKey of 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide?
The InChIKey is AAWCULUAQOJFJX-HGIWEUDGSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-2-12-31-16-6-4-15(5-7-16)18(26)8-9-20(28)23-10-3-11-24-13-19(27)22(30)21(29)17(24)14-25/h1,4-7,17,19,21-22,25,27,29-30H,3,8-14H2,(H,23,28)/t17-,19+,21-,22-/m1/s1.
What are the key properties of 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide?
4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide has a molecular weight of 434.49 g/mol, XLogP of -1.07, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-prop-2-ynoxyphenyl)-N-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]butanamide is sourced from PubChem (CID 46229705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).