(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide

C23H41N5O3 — CID 126547402

IUPAC(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide
SMILESCc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)C2CCNCC2)[C@@H](C)O)nn1
InChIInChI=1S/C23H41N5O3/c1-18-17-28(27-26-18)22(19(2)29)23(31)25-14-10-8-6-4-3-5-7-9-11-21(30)20-12-15-24-16-13-20/h17,19-20,22,24,29H,3-16H2,1-2H3,(H,25,31)/t19-,22+/m1/s1
InChIKeyHNCBBDNYMSJGSS-KNQAVFIVSA-N
MW435.61 g/mol
LogP2.70
Rot. Bonds15

About (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide

(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide (PubChem CID 126547402) has the molecular formula C23H41N5O3 and a molecular weight of 435.61 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide
PubChem CID126547402
Molecular FormulaC23H41N5O3
Molecular Weight435.61 g/mol
Exact Mass435.32
IUPAC Name(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide
SMILESCc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)C2CCNCC2)[C@@H](C)O)nn1
InChIInChI=1S/C23H41N5O3/c1-18-17-28(27-26-18)22(19(2)29)23(31)25-14-10-8-6-4-3-5-7-9-11-21(30)20-12-15-24-16-13-20/h17,19-20,22,24,29H,3-16H2,1-2H3,(H,25,31)/t19-,22+/m1/s1
InChIKeyHNCBBDNYMSJGSS-KNQAVFIVSA-N
XLogP2.70
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide?
The IUPAC name of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide (CID 126547402) is (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide is Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)C2CCNCC2)[C@@H](C)O)nn1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide?
The InChIKey is HNCBBDNYMSJGSS-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H41N5O3/c1-18-17-28(27-26-18)22(19(2)29)23(31)25-14-10-8-6-4-3-5-7-9-11-21(30)20-12-15-24-16-13-20/h17,19-20,22,24,29H,3-16H2,1-2H3,(H,25,31)/t19-,22+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide?
(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide has a molecular weight of 435.61 g/mol, XLogP of 2.70, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperidin-4-ylundecyl)butanamide is sourced from PubChem (CID 126547402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).