methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

C26H36N2O6S — CID 10673130

IUPACmethyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CC(=O)N(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H36N2O6S/c1-5-6-9-16-28(18-24(29)27(2)3)26(31)22(13-15-25(30)34-4)19-35(32,33)23-14-12-20-10-7-8-11-21(20)17-23/h7-8,10-12,14,17,22H,5-6,9,13,15-16,18-19H2,1-4H3
InChIKeyPHLGJZTZIKOXCN-UHFFFAOYSA-N
MW504.65 g/mol
LogP3.29
Rot. Bonds13

About methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (PubChem CID 10673130) has the molecular formula C26H36N2O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
PubChem CID10673130
Molecular FormulaC26H36N2O6S
Molecular Weight504.65 g/mol
Exact Mass504.23
IUPAC Namemethyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CC(=O)N(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H36N2O6S/c1-5-6-9-16-28(18-24(29)27(2)3)26(31)22(13-15-25(30)34-4)19-35(32,33)23-14-12-20-10-7-8-11-21(20)17-23/h7-8,10-12,14,17,22H,5-6,9,13,15-16,18-19H2,1-4H3
InChIKeyPHLGJZTZIKOXCN-UHFFFAOYSA-N
XLogP3.29
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.29
H-Bond Donors ≤ 50
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 methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The IUPAC name of methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (CID 10673130) is methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is CCCCCN(CC(=O)N(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The InChIKey is PHLGJZTZIKOXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S/c1-5-6-9-16-28(18-24(29)27(2)3)26(31)22(13-15-25(30)34-4)19-35(32,33)23-14-12-20-10-7-8-11-21(20)17-23/h7-8,10-12,14,17,22H,5-6,9,13,15-16,18-19H2,1-4H3.
What are the key properties of methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate has a molecular weight of 504.65 g/mol, XLogP of 3.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(dimethylamino)-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is sourced from PubChem (CID 10673130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).