5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid

C27H26N2O5 — CID 162245829

IUPAC5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid
SMILESC#CC#CC#CC#CC#CC#CC(=O)NC(CCC(=O)NCCCCC(CC)C(C)=O)C(=O)O
InChIInChI=1S/C27H26N2O5/c1-4-6-7-8-9-10-11-12-13-14-18-26(32)29-24(27(33)34)19-20-25(31)28-21-16-15-17-23(5-2)22(3)30/h1,23-24H,5,15-17,19-21H2,2-3H3,(H,28,31)(H,29,32)(H,33,34)
InChIKeyLWNAERJOCBOJAS-UHFFFAOYSA-N
MW458.51 g/mol
LogP0.89
Rot. Bonds12

About 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid

5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid (PubChem CID 162245829) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid.

Molecular Properties

Compound Name5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid
PubChem CID162245829
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid
SMILESC#CC#CC#CC#CC#CC#CC(=O)NC(CCC(=O)NCCCCC(CC)C(C)=O)C(=O)O
InChIInChI=1S/C27H26N2O5/c1-4-6-7-8-9-10-11-12-13-14-18-26(32)29-24(27(33)34)19-20-25(31)28-21-16-15-17-23(5-2)22(3)30/h1,23-24H,5,15-17,19-21H2,2-3H3,(H,28,31)(H,29,32)(H,33,34)
InChIKeyLWNAERJOCBOJAS-UHFFFAOYSA-N
XLogP0.89
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid?
The IUPAC name of 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid (CID 162245829) is 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid.
What is the SMILES notation for 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid?
The canonical SMILES for 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid is C#CC#CC#CC#CC#CC#CC(=O)NC(CCC(=O)NCCCCC(CC)C(C)=O)C(=O)O.
What is the InChIKey of 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid?
The InChIKey is LWNAERJOCBOJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-4-6-7-8-9-10-11-12-13-14-18-26(32)29-24(27(33)34)19-20-25(31)28-21-16-15-17-23(5-2)22(3)30/h1,23-24H,5,15-17,19-21H2,2-3H3,(H,28,31)(H,29,32)(H,33,34).
What are the key properties of 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid?
5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid has a molecular weight of 458.51 g/mol, XLogP of 0.89, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid is sourced from PubChem (CID 162245829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).