3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid

C25H25N3O5 — CID 162756349

IUPAC3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid
SMILESO=CNC(CNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)O
InChIInChI=1S/C25H25N3O5/c29-17-27-21(25(32)33)15-26-23(30)11-5-6-12-24(31)28-16-20-9-2-1-7-18(20)13-14-19-8-3-4-10-22(19)28/h1-4,7-10,17,21H,5-6,11-12,15-16H2,(H,26,30)(H,27,29)(H,32,33)
InChIKeyFKMADELXOWUADQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.81
Rot. Bonds10

About 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid

3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid (PubChem CID 162756349) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid.

Molecular Properties

Compound Name3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid
PubChem CID162756349
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid
SMILESO=CNC(CNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)O
InChIInChI=1S/C25H25N3O5/c29-17-27-21(25(32)33)15-26-23(30)11-5-6-12-24(31)28-16-20-9-2-1-7-18(20)13-14-19-8-3-4-10-22(19)28/h1-4,7-10,17,21H,5-6,11-12,15-16H2,(H,26,30)(H,27,29)(H,32,33)
InChIKeyFKMADELXOWUADQ-UHFFFAOYSA-N
XLogP1.81
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid?
The IUPAC name of 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid (CID 162756349) is 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid.
What is the SMILES notation for 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid?
The canonical SMILES for 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid is O=CNC(CNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)O.
What is the InChIKey of 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid?
The InChIKey is FKMADELXOWUADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c29-17-27-21(25(32)33)15-26-23(30)11-5-6-12-24(31)28-16-20-9-2-1-7-18(20)13-14-19-8-3-4-10-22(19)28/h1-4,7-10,17,21H,5-6,11-12,15-16H2,(H,26,30)(H,27,29)(H,32,33).
What are the key properties of 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid?
3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid has a molecular weight of 447.49 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-formamidopropanoic acid is sourced from PubChem (CID 162756349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).