methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate

C19H20N4O5 — CID 157168866

IUPACmethyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(C)cn3C)ccc2o1
InChIInChI=1S/C19H20N4O5/c1-11-10-23(2)17(21-11)19(26)22-13-4-5-14-12(8-13)9-15(28-14)18(25)20-7-6-16(24)27-3/h4-5,8-10H,6-7H2,1-3H3,(H,20,25)(H,22,26)
InChIKeyFPFYDVPFPFDTTR-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.02
Rot. Bonds6

About methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate

methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate (PubChem CID 157168866) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate
PubChem CID157168866
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Namemethyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(C)cn3C)ccc2o1
InChIInChI=1S/C19H20N4O5/c1-11-10-23(2)17(21-11)19(26)22-13-4-5-14-12(8-13)9-15(28-14)18(25)20-7-6-16(24)27-3/h4-5,8-10H,6-7H2,1-3H3,(H,20,25)(H,22,26)
InChIKeyFPFYDVPFPFDTTR-UHFFFAOYSA-N
XLogP2.02
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate (CID 157168866) is methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cc2cc(NC(=O)c3nc(C)cn3C)ccc2o1.
What is the InChIKey of methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate?
The InChIKey is FPFYDVPFPFDTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-11-10-23(2)17(21-11)19(26)22-13-4-5-14-12(8-13)9-15(28-14)18(25)20-7-6-16(24)27-3/h4-5,8-10H,6-7H2,1-3H3,(H,20,25)(H,22,26).
What are the key properties of methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate?
methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate has a molecular weight of 384.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate is sourced from PubChem (CID 157168866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).