5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

C28H39NO7S — CID 10530335

IUPAC5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCCCCCN(CCOC(=O)C(C)(C)C)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H39NO7S/c1-5-6-9-16-29(17-18-36-27(33)28(2,3)4)26(32)23(13-15-25(30)31)20-37(34,35)24-14-12-21-10-7-8-11-22(21)19-24/h7-8,10-12,14,19,23H,5-6,9,13,15-18,20H2,1-4H3,(H,30,31)
InChIKeyPDGXKSDXKLYOTI-UHFFFAOYSA-N
MW533.69 g/mol
LogP4.70
Rot. Bonds14

About 5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (PubChem CID 10530335) has the molecular formula C28H39NO7S and a molecular weight of 533.69 g/mol. Its IUPAC name is 5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
PubChem CID10530335
Molecular FormulaC28H39NO7S
Molecular Weight533.69 g/mol
Exact Mass533.24
IUPAC Name5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCCCCCN(CCOC(=O)C(C)(C)C)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H39NO7S/c1-5-6-9-16-29(17-18-36-27(33)28(2,3)4)26(32)23(13-15-25(30)31)20-37(34,35)24-14-12-21-10-7-8-11-22(21)19-24/h7-8,10-12,14,19,23H,5-6,9,13,15-18,20H2,1-4H3,(H,30,31)
InChIKeyPDGXKSDXKLYOTI-UHFFFAOYSA-N
XLogP4.70
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.70
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-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The IUPAC name of 5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (CID 10530335) is 5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is CCCCCN(CCOC(=O)C(C)(C)C)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The InChIKey is PDGXKSDXKLYOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO7S/c1-5-6-9-16-29(17-18-36-27(33)28(2,3)4)26(32)23(13-15-25(30)31)20-37(34,35)24-14-12-21-10-7-8-11-22(21)19-24/h7-8,10-12,14,19,23H,5-6,9,13,15-18,20H2,1-4H3,(H,30,31).
What are the key properties of 5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid has a molecular weight of 533.69 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 10530335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).