(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide

C24H44N6O3S — CID 24978577

IUPAC(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide
SMILESCSCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C24H44N6O3S/c1-34-18-10-11-21-19-30(28-27-21)22(20-31)24(33)26-13-9-7-5-3-2-4-6-8-12-23(32)29-16-14-25-15-17-29/h19,22,25,31H,2-18,20H2,1H3,(H,26,33)/t22-/m0/s1
InChIKeyOEHZSTWMDCVJBQ-QFIPXVFZSA-N
MW496.72 g/mol
LogP2.17
Rot. Bonds18

About (2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide

(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide (PubChem CID 24978577) has the molecular formula C24H44N6O3S and a molecular weight of 496.72 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide
PubChem CID24978577
Molecular FormulaC24H44N6O3S
Molecular Weight496.72 g/mol
Exact Mass496.32
IUPAC Name(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide
SMILESCSCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C24H44N6O3S/c1-34-18-10-11-21-19-30(28-27-21)22(20-31)24(33)26-13-9-7-5-3-2-4-6-8-12-23(32)29-16-14-25-15-17-29/h19,22,25,31H,2-18,20H2,1H3,(H,26,33)/t22-/m0/s1
InChIKeyOEHZSTWMDCVJBQ-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)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide?
The IUPAC name of (2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide (CID 24978577) is (2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide.
What is the SMILES notation for (2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide?
The canonical SMILES for (2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide is CSCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1.
What is the InChIKey of (2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide?
The InChIKey is OEHZSTWMDCVJBQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H44N6O3S/c1-34-18-10-11-21-19-30(28-27-21)22(20-31)24(33)26-13-9-7-5-3-2-4-6-8-12-23(32)29-16-14-25-15-17-29/h19,22,25,31H,2-18,20H2,1H3,(H,26,33)/t22-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide?
(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide 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)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)propanamide is sourced from PubChem (CID 24978577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).