5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

C25H33NO7S — CID 10601170

IUPAC5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCCCCCN(CC(=O)OCC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H33NO7S/c1-3-5-8-15-26(17-24(29)33-4-2)25(30)21(12-14-23(27)28)18-34(31,32)22-13-11-19-9-6-7-10-20(19)16-22/h6-7,9-11,13,16,21H,3-5,8,12,14-15,17-18H2,1-2H3,(H,27,28)
InChIKeyMLTZNYUNKVVXMJ-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.68
Rot. Bonds14

About 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (PubChem CID 10601170) has the molecular formula C25H33NO7S and a molecular weight of 491.61 g/mol. Its IUPAC name is 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
PubChem CID10601170
Molecular FormulaC25H33NO7S
Molecular Weight491.61 g/mol
Exact Mass491.20
IUPAC Name5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCCCCCN(CC(=O)OCC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H33NO7S/c1-3-5-8-15-26(17-24(29)33-4-2)25(30)21(12-14-23(27)28)18-34(31,32)22-13-11-19-9-6-7-10-20(19)16-22/h6-7,9-11,13,16,21H,3-5,8,12,14-15,17-18H2,1-2H3,(H,27,28)
InChIKeyMLTZNYUNKVVXMJ-UHFFFAOYSA-N
XLogP3.68
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The IUPAC name of 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (CID 10601170) is 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is CCCCCN(CC(=O)OCC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The InChIKey is MLTZNYUNKVVXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7S/c1-3-5-8-15-26(17-24(29)33-4-2)25(30)21(12-14-23(27)28)18-34(31,32)22-13-11-19-9-6-7-10-20(19)16-22/h6-7,9-11,13,16,21H,3-5,8,12,14-15,17-18H2,1-2H3,(H,27,28).
What are the key properties of 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid has a molecular weight of 491.61 g/mol, XLogP of 3.68, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 10601170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).