(2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide

C21H17NO5 — CID 127026266

IUPAC(2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide
SMILESO=C(NO)[C@@H]1O[C@H](c2ccc(C#CC#Cc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H17NO5/c23-17-18(24)20(21(25)22-26)27-19(17)16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13,17-20,23-24,26H,(H,22,25)/t17-,18+,19+,20+/m0/s1
InChIKeyIIUNNOZXDGWVNZ-MTQWCTHYSA-N
MW363.37 g/mol
LogP0.76
Rot. Bonds2

About (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide

(2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide (PubChem CID 127026266) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide
PubChem CID127026266
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide
SMILESO=C(NO)[C@@H]1O[C@H](c2ccc(C#CC#Cc3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H17NO5/c23-17-18(24)20(21(25)22-26)27-19(17)16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13,17-20,23-24,26H,(H,22,25)/t17-,18+,19+,20+/m0/s1
InChIKeyIIUNNOZXDGWVNZ-MTQWCTHYSA-N
XLogP0.76
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide (CID 127026266) is (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide is O=C(NO)[C@@H]1O[C@H](c2ccc(C#CC#Cc3ccccc3)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide?
The InChIKey is IIUNNOZXDGWVNZ-MTQWCTHYSA-N. The full InChI is InChI=1S/C21H17NO5/c23-17-18(24)20(21(25)22-26)27-19(17)16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13,17-20,23-24,26H,(H,22,25)/t17-,18+,19+,20+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide?
(2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide has a molecular weight of 363.37 g/mol, XLogP of 0.76, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-N,3,4-trihydroxy-5-[4-(4-phenylbuta-1,3-diynyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 127026266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).