8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide

C29H41N7O2 — CID 127036592

IUPAC8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide
SMILESCNCC(=O)N(CCn1cc(CCCCCCCC(=O)NCCc2cccnc2)nn1)Cc1ccccc1
InChIInChI=1S/C29H41N7O2/c1-30-22-29(38)35(23-26-11-6-5-7-12-26)19-20-36-24-27(33-34-36)14-8-3-2-4-9-15-28(37)32-18-16-25-13-10-17-31-21-25/h5-7,10-13,17,21,24,30H,2-4,8-9,14-16,18-20,22-23H2,1H3,(H,32,37)
InChIKeySZAJNKQZXYLVCD-UHFFFAOYSA-N
MW519.69 g/mol
LogP3.16
Rot. Bonds18

About 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide

8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide (PubChem CID 127036592) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide.

Molecular Properties

Compound Name8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide
PubChem CID127036592
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide
SMILESCNCC(=O)N(CCn1cc(CCCCCCCC(=O)NCCc2cccnc2)nn1)Cc1ccccc1
InChIInChI=1S/C29H41N7O2/c1-30-22-29(38)35(23-26-11-6-5-7-12-26)19-20-36-24-27(33-34-36)14-8-3-2-4-9-15-28(37)32-18-16-25-13-10-17-31-21-25/h5-7,10-13,17,21,24,30H,2-4,8-9,14-16,18-20,22-23H2,1H3,(H,32,37)
InChIKeySZAJNKQZXYLVCD-UHFFFAOYSA-N
XLogP3.16
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.16
H-Bond Donors ≤ 52
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 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide?
The IUPAC name of 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide (CID 127036592) is 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide.
What is the SMILES notation for 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide?
The canonical SMILES for 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide is CNCC(=O)N(CCn1cc(CCCCCCCC(=O)NCCc2cccnc2)nn1)Cc1ccccc1.
What is the InChIKey of 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide?
The InChIKey is SZAJNKQZXYLVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-30-22-29(38)35(23-26-11-6-5-7-12-26)19-20-36-24-27(33-34-36)14-8-3-2-4-9-15-28(37)32-18-16-25-13-10-17-31-21-25/h5-7,10-13,17,21,24,30H,2-4,8-9,14-16,18-20,22-23H2,1H3,(H,32,37).
What are the key properties of 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide?
8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide has a molecular weight of 519.69 g/mol, XLogP of 3.16, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide is sourced from PubChem (CID 127036592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).