(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide

C24H44N6O3S — CID 24983079

IUPAC(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide
SMILESCSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1
InChIInChI=1S/C24H44N6O3S/c1-34-19-12-22(30-20-21(11-18-31)27-28-30)24(33)26-13-9-7-5-3-2-4-6-8-10-23(32)29-16-14-25-15-17-29/h20,22,25,31H,2-19H2,1H3,(H,26,33)/t22-/m0/s1
InChIKeyCQOVGFHIWHWYTC-QFIPXVFZSA-N
MW496.72 g/mol
LogP2.17
Rot. Bonds18

About (2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide

(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide (PubChem CID 24983079) has the molecular formula C24H44N6O3S and a molecular weight of 496.72 g/mol. Its IUPAC name is (2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide
PubChem CID24983079
Molecular FormulaC24H44N6O3S
Molecular Weight496.72 g/mol
Exact Mass496.32
IUPAC Name(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide
SMILESCSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1
InChIInChI=1S/C24H44N6O3S/c1-34-19-12-22(30-20-21(11-18-31)27-28-30)24(33)26-13-9-7-5-3-2-4-6-8-10-23(32)29-16-14-25-15-17-29/h20,22,25,31H,2-19H2,1H3,(H,26,33)/t22-/m0/s1
InChIKeyCQOVGFHIWHWYTC-QFIPXVFZSA-N
XLogP2.17
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide?
The IUPAC name of (2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide (CID 24983079) is (2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide.
What is the SMILES notation for (2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide?
The canonical SMILES for (2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide is CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1.
What is the InChIKey of (2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide?
The InChIKey is CQOVGFHIWHWYTC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H44N6O3S/c1-34-19-12-22(30-20-21(11-18-31)27-28-30)24(33)26-13-9-7-5-3-2-4-6-8-10-23(32)29-16-14-25-15-17-29/h20,22,25,31H,2-19H2,1H3,(H,26,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide?
(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide has a molecular weight of 496.72 g/mol, XLogP of 2.17, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-4-methylsulfanyl-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide is sourced from PubChem (CID 24983079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).