benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

C32H39NO7S — CID 10531324

IUPACbenzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CC(=O)OCC)C(=O)C(CCC(=O)OCc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H39NO7S/c1-3-5-11-20-33(22-31(35)39-4-2)32(36)28(17-19-30(34)40-23-25-12-7-6-8-13-25)24-41(37,38)29-18-16-26-14-9-10-15-27(26)21-29/h6-10,12-16,18,21,28H,3-5,11,17,19-20,22-24H2,1-2H3
InChIKeyLDPBXDSKVYBGLB-UHFFFAOYSA-N
MW581.73 g/mol
LogP5.34
Rot. Bonds16

About benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (PubChem CID 10531324) has the molecular formula C32H39NO7S and a molecular weight of 581.73 g/mol. Its IUPAC name is benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
PubChem CID10531324
Molecular FormulaC32H39NO7S
Molecular Weight581.73 g/mol
Exact Mass581.24
IUPAC Namebenzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CC(=O)OCC)C(=O)C(CCC(=O)OCc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H39NO7S/c1-3-5-11-20-33(22-31(35)39-4-2)32(36)28(17-19-30(34)40-23-25-12-7-6-8-13-25)24-41(37,38)29-18-16-26-14-9-10-15-27(26)21-29/h6-10,12-16,18,21,28H,3-5,11,17,19-20,22-24H2,1-2H3
InChIKeyLDPBXDSKVYBGLB-UHFFFAOYSA-N
XLogP5.34
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The IUPAC name of benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (CID 10531324) is benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.
What is the SMILES notation for benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The canonical SMILES for benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is CCCCCN(CC(=O)OCC)C(=O)C(CCC(=O)OCc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The InChIKey is LDPBXDSKVYBGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO7S/c1-3-5-11-20-33(22-31(35)39-4-2)32(36)28(17-19-30(34)40-23-25-12-7-6-8-13-25)24-41(37,38)29-18-16-26-14-9-10-15-27(26)21-29/h6-10,12-16,18,21,28H,3-5,11,17,19-20,22-24H2,1-2H3.
What are the key properties of benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate has a molecular weight of 581.73 g/mol, XLogP of 5.34, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(2-ethoxy-2-oxoethyl)-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is sourced from PubChem (CID 10531324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).