ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate

C28H47N3O8S — CID 70276197

IUPACethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NC(=O)c1cnc(OC(=O)NCC(=O)OCC)c(OC)c1
InChIInChI=1S/C28H47N3O8S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40(35,36)31-26(33)23-20-24(37-3)27(29-21-23)39-28(34)30-22-25(32)38-5-2/h20-21H,4-19,22H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyRFPQZKLNPIYVOE-UHFFFAOYSA-N
MW585.76 g/mol
LogP5.28
Rot. Bonds22

About ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate

ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate (PubChem CID 70276197) has the molecular formula C28H47N3O8S and a molecular weight of 585.76 g/mol. Its IUPAC name is ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
PubChem CID70276197
Molecular FormulaC28H47N3O8S
Molecular Weight585.76 g/mol
Exact Mass585.31
IUPAC Nameethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NC(=O)c1cnc(OC(=O)NCC(=O)OCC)c(OC)c1
InChIInChI=1S/C28H47N3O8S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40(35,36)31-26(33)23-20-24(37-3)27(29-21-23)39-28(34)30-22-25(32)38-5-2/h20-21H,4-19,22H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyRFPQZKLNPIYVOE-UHFFFAOYSA-N
XLogP5.28
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
CID 54557989
[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate
CID 70274407
hexyl 6-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-5-methoxypyridine-3-carboxylate
CID 67698257
pentyl 6-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-5-methoxypyridine-3-carboxylate
CID 67697237
ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 22363167
octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 67697944
pentan-3-yl 2-[[5-[[4-(diethylcarbamoyl)phenyl]sulfonylcarbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 70274416
methyl 2-[[5-(butylsulfonylcarbamoyl)pyridine-2-carbonyl]amino]acetate
CID 19970558
heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate
CID 54061155
ethyl 2-[2-[(3,4-dimethoxybenzoyl)amino]ethylsulfonylamino]acetate
CID 7618819
2-[[3-methoxy-5-(undecylcarbamoyl)pyridine-2-carbonyl]amino]acetic acid
CID 151435518
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate (CID 70276197) is ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate is CCCCCCCCCCCCCCCCS(=O)(=O)NC(=O)c1cnc(OC(=O)NCC(=O)OCC)c(OC)c1.
What is the InChIKey of ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
The InChIKey is RFPQZKLNPIYVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O8S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40(35,36)31-26(33)23-20-24(37-3)27(29-21-23)39-28(34)30-22-25(32)38-5-2/h20-21H,4-19,22H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate?
ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate has a molecular weight of 585.76 g/mol, XLogP of 5.28, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate is sourced from PubChem (CID 70276197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).