benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

C31H37NO8S — CID 10722028

IUPACbenzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCOC(=O)CN(CCCOC)C(=O)C(CCC(=O)OCc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H37NO8S/c1-3-39-30(34)21-32(18-9-19-38-2)31(35)27(15-17-29(33)40-22-24-10-5-4-6-11-24)23-41(36,37)28-16-14-25-12-7-8-13-26(25)20-28/h4-8,10-14,16,20,27H,3,9,15,17-19,21-23H2,1-2H3
InChIKeyKXXISINUVNWAOK-UHFFFAOYSA-N
MW583.70 g/mol
LogP4.18
Rot. Bonds16

About benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (PubChem CID 10722028) has the molecular formula C31H37NO8S and a molecular weight of 583.70 g/mol. Its IUPAC name is benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
PubChem CID10722028
Molecular FormulaC31H37NO8S
Molecular Weight583.70 g/mol
Exact Mass583.22
IUPAC Namebenzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCOC(=O)CN(CCCOC)C(=O)C(CCC(=O)OCc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H37NO8S/c1-3-39-30(34)21-32(18-9-19-38-2)31(35)27(15-17-29(33)40-22-24-10-5-4-6-11-24)23-41(36,37)28-16-14-25-12-7-8-13-26(25)20-28/h4-8,10-14,16,20,27H,3,9,15,17-19,21-23H2,1-2H3
InChIKeyKXXISINUVNWAOK-UHFFFAOYSA-N
XLogP4.18
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate with MolForge

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Related Compounds

methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate
CID 10744487
5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
CID 10839336
5-[2-(2,2-dimethylpropanoyloxy)ethyl-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
CID 10530335
4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[(2-oxo-2-pyrrolidin-1-ylethyl)-pentylamino]pentanoic acid
CID 10601959
(3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 54159959
benzyl 5-[2-acetyloxyethyl(pentyl)amino]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoate
CID 19802326
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfonylmethyl)pentanoate
CID 58256208
ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate
CID 10598383
benzyl 3-[2-methoxyethyl-[2-[2-methoxyethyl-[2-[2-methoxyethyl(propanoyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 118137228

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The IUPAC name of benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (CID 10722028) is benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.
What is the SMILES notation for benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The canonical SMILES for benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is CCOC(=O)CN(CCCOC)C(=O)C(CCC(=O)OCc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The InChIKey is KXXISINUVNWAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO8S/c1-3-39-30(34)21-32(18-9-19-38-2)31(35)27(15-17-29(33)40-22-24-10-5-4-6-11-24)23-41(36,37)28-16-14-25-12-7-8-13-26(25)20-28/h4-8,10-14,16,20,27H,3,9,15,17-19,21-23H2,1-2H3.
What are the key properties of benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate has a molecular weight of 583.70 g/mol, XLogP of 4.18, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is sourced from PubChem (CID 10722028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).