methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate

C17H20N2O7 — CID 51116970

IUPACmethyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)NCc2cc(C(=O)OC)c(C)o2)oc1C
InChIInChI=1S/C17H20N2O7/c1-9-13(15(20)23-3)5-11(25-9)7-18-17(22)19-8-12-6-14(10(2)26-12)16(21)24-4/h5-6H,7-8H2,1-4H3,(H2,18,19,22)
InChIKeyRLEOQUVSGAFEIQ-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.06
Rot. Bonds6

About methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 51116970) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID51116970
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Namemethyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)NCc2cc(C(=O)OC)c(C)o2)oc1C
InChIInChI=1S/C17H20N2O7/c1-9-13(15(20)23-3)5-11(25-9)7-18-17(22)19-8-12-6-14(10(2)26-12)16(21)24-4/h5-6H,7-8H2,1-4H3,(H2,18,19,22)
InChIKeyRLEOQUVSGAFEIQ-UHFFFAOYSA-N
XLogP2.06
TPSA120.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-5-[[1-(5-methylfuran-2-yl)ethylcarbamoylamino]methyl]furan-3-carboxylate
CID 51081982
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222394
methyl 5-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119731037
methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
CID 114985528
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 5-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 120623331
methyl 2-methyl-5-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 111124962
methyl 5-[(2-aminopentanoylamino)methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119293502
methyl 2-methyl-5-[[[4-(phenylcarbamoylamino)benzoyl]amino]methyl]furan-3-carboxylate
CID 55619007
methyl 5-[(2,3-dimethylbutylamino)methyl]-2-methylfuran-3-carboxylate
CID 64569272
methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate (CID 51116970) is methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC(=O)NCc2cc(C(=O)OC)c(C)o2)oc1C.
What is the InChIKey of methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is RLEOQUVSGAFEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-9-13(15(20)23-3)5-11(25-9)7-18-17(22)19-8-12-6-14(10(2)26-12)16(21)24-4/h5-6H,7-8H2,1-4H3,(H2,18,19,22).
What are the key properties of methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 364.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 51116970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).