4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid

C28H38N2O6S — CID 10530264

IUPAC4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid
SMILESCCCCCN(CC(=O)N1CCCCC1)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H38N2O6S/c1-2-3-7-18-30(20-26(31)29-16-8-4-9-17-29)28(34)24(13-15-27(32)33)21-37(35,36)25-14-12-22-10-5-6-11-23(22)19-25/h5-6,10-12,14,19,24H,2-4,7-9,13,15-18,20-21H2,1H3,(H,32,33)
InChIKeyRZLFOSWXHZIJKB-UHFFFAOYSA-N
MW530.69 g/mol
LogP4.13
Rot. Bonds13

About 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid

4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid (PubChem CID 10530264) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid.

Molecular Properties

Compound Name4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid
PubChem CID10530264
Molecular FormulaC28H38N2O6S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC Name4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid
SMILESCCCCCN(CC(=O)N1CCCCC1)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H38N2O6S/c1-2-3-7-18-30(20-26(31)29-16-8-4-9-17-29)28(34)24(13-15-27(32)33)21-37(35,36)25-14-12-22-10-5-6-11-23(22)19-25/h5-6,10-12,14,19,24H,2-4,7-9,13,15-18,20-21H2,1H3,(H,32,33)
InChIKeyRZLFOSWXHZIJKB-UHFFFAOYSA-N
XLogP4.13
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid?
The IUPAC name of 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid (CID 10530264) is 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid.
What is the SMILES notation for 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid?
The canonical SMILES for 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid is CCCCCN(CC(=O)N1CCCCC1)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid?
The InChIKey is RZLFOSWXHZIJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6S/c1-2-3-7-18-30(20-26(31)29-16-8-4-9-17-29)28(34)24(13-15-27(32)33)21-37(35,36)25-14-12-22-10-5-6-11-23(22)19-25/h5-6,10-12,14,19,24H,2-4,7-9,13,15-18,20-21H2,1H3,(H,32,33).
What are the key properties of 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid?
4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid has a molecular weight of 530.69 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-piperidin-1-ylethyl)-pentylamino]pentanoic acid is sourced from PubChem (CID 10530264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).