ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate

C22H30N4O4S2 — CID 86760123

IUPACethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCOC(=O)C(CSSCC(Cc1ccc(N)nc1)C(=O)OCC)Cc1ccc(N)nc1
InChIInChI=1S/C22H30N4O4S2/c1-3-29-21(27)17(9-15-5-7-19(23)25-11-15)13-31-32-14-18(22(28)30-4-2)10-16-6-8-20(24)26-12-16/h5-8,11-12,17-18H,3-4,9-10,13-14H2,1-2H3,(H2,23,25)(H2,24,26)
InChIKeyVXUJGQRUHGASJZ-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.17
Rot. Bonds13

About ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate

ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 86760123) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID86760123
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Nameethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCOC(=O)C(CSSCC(Cc1ccc(N)nc1)C(=O)OCC)Cc1ccc(N)nc1
InChIInChI=1S/C22H30N4O4S2/c1-3-29-21(27)17(9-15-5-7-19(23)25-11-15)13-31-32-14-18(22(28)30-4-2)10-16-6-8-20(24)26-12-16/h5-8,11-12,17-18H,3-4,9-10,13-14H2,1-2H3,(H2,23,25)(H2,24,26)
InChIKeyVXUJGQRUHGASJZ-UHFFFAOYSA-N
XLogP3.17
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(acetylsulfanylmethyl)-3-(6-amino-3-pyridinyl)propanoate
CID 54229209
ethyl 2-(acetylsulfanylmethyl)-3-(2-aminopyrimidin-5-yl)propanoate
CID 86760119
ethyl 2-(acetylsulfanylmethyl)-3-(2-amino-4-pyridinyl)propanoate
CID 54149928
5-(2-methylpentyl)pyridin-2-amine
CID 129191310
ethyl (2S)-2-amino-3-(6-ethoxy-3-pyridinyl)propanoate
CID 68817802
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl 2-[(6-amino-3-pyridinyl)methyl]benzoate
CID 174469020
methyl 2-(aminomethyl)-3-(6-methyl-3-pyridinyl)propanoate
CID 104822729
ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate
CID 87327145
5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylic acid;hydrochloride
CID 156739311
ethyl 5-(2-aminopropyl)pyridine-2-carboxylate
CID 15067117
ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 125467960

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate (CID 86760123) is ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate is CCOC(=O)C(CSSCC(Cc1ccc(N)nc1)C(=O)OCC)Cc1ccc(N)nc1.
What is the InChIKey of ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is VXUJGQRUHGASJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-3-29-21(27)17(9-15-5-7-19(23)25-11-15)13-31-32-14-18(22(28)30-4-2)10-16-6-8-20(24)26-12-16/h5-8,11-12,17-18H,3-4,9-10,13-14H2,1-2H3,(H2,23,25)(H2,24,26).
What are the key properties of ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate?
ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 478.64 g/mol, XLogP of 3.17, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 86760123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).