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

C22H40N6O3 — CID 24978585

IUPAC(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide
SMILESCc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)[C@@H](C)O)nn1
InChIInChI=1S/C22H40N6O3/c1-18-17-28(26-25-18)21(19(2)29)22(31)24-12-10-8-6-4-3-5-7-9-11-20(30)27-15-13-23-14-16-27/h17,19,21,23,29H,3-16H2,1-2H3,(H,24,31)/t19-,21+/m1/s1
InChIKeyAWRVUNQNVZTGLS-CTNGQTDRSA-N
MW436.60 g/mol
LogP1.57
Rot. Bonds14

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

(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide (PubChem CID 24978585) has the molecular formula C22H40N6O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide
PubChem CID24978585
Molecular FormulaC22H40N6O3
Molecular Weight436.60 g/mol
Exact Mass436.32
IUPAC Name(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide
SMILESCc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)[C@@H](C)O)nn1
InChIInChI=1S/C22H40N6O3/c1-18-17-28(26-25-18)21(19(2)29)22(31)24-12-10-8-6-4-3-5-7-9-11-20(30)27-15-13-23-14-16-27/h17,19,21,23,29H,3-16H2,1-2H3,(H,24,31)/t19-,21+/m1/s1
InChIKeyAWRVUNQNVZTGLS-CTNGQTDRSA-N
XLogP1.57
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 51.57
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-piperazin-1-ylundecyl)butanamide?
The IUPAC name of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide (CID 24978585) is (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide is Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)[C@@H](C)O)nn1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide?
The InChIKey is AWRVUNQNVZTGLS-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H40N6O3/c1-18-17-28(26-25-18)21(19(2)29)22(31)24-12-10-8-6-4-3-5-7-9-11-20(30)27-15-13-23-14-16-27/h17,19,21,23,29H,3-16H2,1-2H3,(H,24,31)/t19-,21+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide?
(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide has a molecular weight of 436.60 g/mol, XLogP of 1.57, 14 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-piperazin-1-ylundecyl)butanamide is sourced from PubChem (CID 24978585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).