ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C29H29N7O4 — CID 71466449

IUPACethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3noc(C)n3)cc1)n2C)c1ccccn1
InChIInChI=1S/C29H29N7O4/c1-4-39-27(37)14-16-36(25-7-5-6-15-30-25)29(38)21-10-13-24-23(17-21)33-26(35(24)3)18-31-22-11-8-20(9-12-22)28-32-19(2)40-34-28/h5-13,15,17,31H,4,14,16,18H2,1-3H3
InChIKeyQXLBCPWSBDTUSL-UHFFFAOYSA-N
MW539.60 g/mol
LogP4.54
Rot. Bonds10

About ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 71466449) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID71466449
Molecular FormulaC29H29N7O4
Molecular Weight539.60 g/mol
Exact Mass539.23
IUPAC Nameethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3noc(C)n3)cc1)n2C)c1ccccn1
InChIInChI=1S/C29H29N7O4/c1-4-39-27(37)14-16-36(25-7-5-6-15-30-25)29(38)21-10-13-24-23(17-21)33-26(35(24)3)18-31-22-11-8-20(9-12-22)28-32-19(2)40-34-28/h5-13,15,17,31H,4,14,16,18H2,1-3H3
InChIKeyQXLBCPWSBDTUSL-UHFFFAOYSA-N
XLogP4.54
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 71466449) is ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3noc(C)n3)cc1)n2C)c1ccccn1.
What is the InChIKey of ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is QXLBCPWSBDTUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-4-39-27(37)14-16-36(25-7-5-6-15-30-25)29(38)21-10-13-24-23(17-21)33-26(35(24)3)18-31-22-11-8-20(9-12-22)28-32-19(2)40-34-28/h5-13,15,17,31H,4,14,16,18H2,1-3H3.
What are the key properties of ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 539.60 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-methyl-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 71466449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).