ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate

C27H33N3O4 — CID 66777166

IUPACethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(NC(c2oc3cccnc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C27H33N3O4/c1-3-33-23(31)15-17-29-27(32)20-11-13-21(14-12-20)30-25(19-8-5-4-6-9-19)26-18(2)24-22(34-26)10-7-16-28-24/h7,10-14,16,19,25,30H,3-6,8-9,15,17H2,1-2H3,(H,29,32)
InChIKeyJSKCQDAXSAZLOD-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.55
Rot. Bonds9

About ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate

ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate (PubChem CID 66777166) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate
PubChem CID66777166
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(NC(c2oc3cccnc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C27H33N3O4/c1-3-33-23(31)15-17-29-27(32)20-11-13-21(14-12-20)30-25(19-8-5-4-6-9-19)26-18(2)24-22(34-26)10-7-16-28-24/h7,10-14,16,19,25,30H,3-6,8-9,15,17H2,1-2H3,(H,29,32)
InChIKeyJSKCQDAXSAZLOD-UHFFFAOYSA-N
XLogP5.55
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate (CID 66777166) is ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(NC(c2oc3cccnc3c2C)C2CCCCC2)cc1.
What is the InChIKey of ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate?
The InChIKey is JSKCQDAXSAZLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-3-33-23(31)15-17-29-27(32)20-11-13-21(14-12-20)30-25(19-8-5-4-6-9-19)26-18(2)24-22(34-26)10-7-16-28-24/h7,10-14,16,19,25,30H,3-6,8-9,15,17H2,1-2H3,(H,29,32).
What are the key properties of ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate?
ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate has a molecular weight of 463.58 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[cyclohexyl-(3-methylfuro[3,2-b]pyridin-2-yl)methyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 66777166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).