methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

C28H39NO7S — CID 10602365

IUPACmethyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CC(=O)OC(C)(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H39NO7S/c1-6-7-10-17-29(19-26(31)36-28(2,3)4)27(32)23(14-16-25(30)35-5)20-37(33,34)24-15-13-21-11-8-9-12-22(21)18-24/h8-9,11-13,15,18,23H,6-7,10,14,16-17,19-20H2,1-5H3
InChIKeyAQDLAAYWYSFCPT-UHFFFAOYSA-N
MW533.69 g/mol
LogP4.54
Rot. Bonds13

About methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (PubChem CID 10602365) has the molecular formula C28H39NO7S and a molecular weight of 533.69 g/mol. Its IUPAC name is methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
PubChem CID10602365
Molecular FormulaC28H39NO7S
Molecular Weight533.69 g/mol
Exact Mass533.24
IUPAC Namemethyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CC(=O)OC(C)(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H39NO7S/c1-6-7-10-17-29(19-26(31)36-28(2,3)4)27(32)23(14-16-25(30)35-5)20-37(33,34)24-15-13-21-11-8-9-12-22(21)18-24/h8-9,11-13,15,18,23H,6-7,10,14,16-17,19-20H2,1-5H3
InChIKeyAQDLAAYWYSFCPT-UHFFFAOYSA-N
XLogP4.54
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The IUPAC name of methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (CID 10602365) is methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is CCCCCN(CC(=O)OC(C)(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The InChIKey is AQDLAAYWYSFCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO7S/c1-6-7-10-17-29(19-26(31)36-28(2,3)4)27(32)23(14-16-25(30)35-5)20-37(33,34)24-15-13-21-11-8-9-12-22(21)18-24/h8-9,11-13,15,18,23H,6-7,10,14,16-17,19-20H2,1-5H3.
What are the key properties of methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate has a molecular weight of 533.69 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is sourced from PubChem (CID 10602365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).