(2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide

C24H45N7O2 — CID 24978574

IUPAC(2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
SMILESCc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C24H45N7O2/c1-21-20-31(29-28-21)22(12-9-10-14-25)24(33)27-15-11-7-5-3-2-4-6-8-13-23(32)30-18-16-26-17-19-30/h20,22,26H,2-19,25H2,1H3,(H,27,33)/t22-/m0/s1
InChIKeyKHVSPPODRMNINF-QFIPXVFZSA-N
MW463.67 g/mol
LogP2.32
Rot. Bonds17

About (2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide

(2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide (PubChem CID 24978574) has the molecular formula C24H45N7O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is (2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
PubChem CID24978574
Molecular FormulaC24H45N7O2
Molecular Weight463.67 g/mol
Exact Mass463.36
IUPAC Name(2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
SMILESCc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C24H45N7O2/c1-21-20-31(29-28-21)22(12-9-10-14-25)24(33)27-15-11-7-5-3-2-4-6-8-13-23(32)30-18-16-26-17-19-30/h20,22,26H,2-19,25H2,1H3,(H,27,33)/t22-/m0/s1
InChIKeyKHVSPPODRMNINF-QFIPXVFZSA-N
XLogP2.32
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 52.32
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)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The IUPAC name of (2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide (CID 24978574) is (2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide is Cc1cn([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1.
What is the InChIKey of (2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The InChIKey is KHVSPPODRMNINF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H45N7O2/c1-21-20-31(29-28-21)22(12-9-10-14-25)24(33)27-15-11-7-5-3-2-4-6-8-13-23(32)30-18-16-26-17-19-30/h20,22,26H,2-19,25H2,1H3,(H,27,33)/t22-/m0/s1.
What are the key properties of (2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
(2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide has a molecular weight of 463.67 g/mol, XLogP of 2.32, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide is sourced from PubChem (CID 24978574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).