(2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide

C25H47N7O3 — CID 24983195

IUPAC(2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
SMILESNCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1
InChIInChI=1S/C25H47N7O3/c26-14-9-8-11-23(32-21-22(13-20-33)29-30-32)25(35)28-15-10-6-4-2-1-3-5-7-12-24(34)31-18-16-27-17-19-31/h21,23,27,33H,1-20,26H2,(H,28,35)/t23-/m0/s1
InChIKeyLVRVYXNDHQDUEP-QHCPKHFHSA-N
MW493.70 g/mol
LogP1.54
Rot. Bonds19

About (2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide

(2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide (PubChem CID 24983195) has the molecular formula C25H47N7O3 and a molecular weight of 493.70 g/mol. Its IUPAC name is (2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
PubChem CID24983195
Molecular FormulaC25H47N7O3
Molecular Weight493.70 g/mol
Exact Mass493.37
IUPAC Name(2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
SMILESNCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1
InChIInChI=1S/C25H47N7O3/c26-14-9-8-11-23(32-21-22(13-20-33)29-30-32)25(35)28-15-10-6-4-2-1-3-5-7-12-24(34)31-18-16-27-17-19-31/h21,23,27,33H,1-20,26H2,(H,28,35)/t23-/m0/s1
InChIKeyLVRVYXNDHQDUEP-QHCPKHFHSA-N
XLogP1.54
TPSA138.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 51.54
H-Bond Donors ≤ 54
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)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The IUPAC name of (2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide (CID 24983195) is (2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide is NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1.
What is the InChIKey of (2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The InChIKey is LVRVYXNDHQDUEP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H47N7O3/c26-14-9-8-11-23(32-21-22(13-20-33)29-30-32)25(35)28-15-10-6-4-2-1-3-5-7-12-24(34)31-18-16-27-17-19-31/h21,23,27,33H,1-20,26H2,(H,28,35)/t23-/m0/s1.
What are the key properties of (2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
(2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide has a molecular weight of 493.70 g/mol, XLogP of 1.54, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide is sourced from PubChem (CID 24983195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).