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

C27H36N2O6S — CID 10601959

IUPAC4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid
SMILESCCCCCN(CC(=O)N1CCCC1)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H36N2O6S/c1-2-3-6-17-29(19-25(30)28-15-7-8-16-28)27(33)23(12-14-26(31)32)20-36(34,35)24-13-11-21-9-4-5-10-22(21)18-24/h4-5,9-11,13,18,23H,2-3,6-8,12,14-17,19-20H2,1H3,(H,31,32)
InChIKeyKBTPBEKYVPIKOA-UHFFFAOYSA-N
MW516.66 g/mol
LogP3.74
Rot. Bonds13

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

4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid (PubChem CID 10601959) has the molecular formula C27H36N2O6S and a molecular weight of 516.66 g/mol. Its IUPAC name is 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid.

Molecular Properties

Compound Name4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid
PubChem CID10601959
Molecular FormulaC27H36N2O6S
Molecular Weight516.66 g/mol
Exact Mass516.23
IUPAC Name4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid
SMILESCCCCCN(CC(=O)N1CCCC1)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H36N2O6S/c1-2-3-6-17-29(19-25(30)28-15-7-8-16-28)27(33)23(12-14-26(31)32)20-36(34,35)24-13-11-21-9-4-5-10-22(21)18-24/h4-5,9-11,13,18,23H,2-3,6-8,12,14-17,19-20H2,1H3,(H,31,32)
InChIKeyKBTPBEKYVPIKOA-UHFFFAOYSA-N
XLogP3.74
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.74
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-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid?
The IUPAC name of 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid (CID 10601959) is 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid.
What is the SMILES notation for 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid?
The canonical SMILES for 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid is CCCCCN(CC(=O)N1CCCC1)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-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid?
The InChIKey is KBTPBEKYVPIKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6S/c1-2-3-6-17-29(19-25(30)28-15-7-8-16-28)27(33)23(12-14-26(31)32)20-36(34,35)24-13-11-21-9-4-5-10-22(21)18-24/h4-5,9-11,13,18,23H,2-3,6-8,12,14-17,19-20H2,1H3,(H,31,32).
What are the key properties of 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid?
4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid has a molecular weight of 516.66 g/mol, XLogP of 3.74, 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-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid is sourced from PubChem (CID 10601959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).