dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate

C34H40N2O10 — CID 101272687

IUPACdimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2ccccc2-c2oc(NC3CCCCC3)c(C(=O)OC)c2C(=O)OC)c1C(=O)OC
InChIInChI=1S/C34H40N2O10/c1-41-31(37)23-25(33(39)43-3)29(35-19-13-7-5-8-14-19)45-27(23)21-17-11-12-18-22(21)28-24(32(38)42-2)26(34(40)44-4)30(46-28)36-20-15-9-6-10-16-20/h11-12,17-20,35-36H,5-10,13-16H2,1-4H3
InChIKeyYZSUZQZQQSHKKQ-UHFFFAOYSA-N
MW636.70 g/mol
LogP6.84
Rot. Bonds10

About dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate

dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate (PubChem CID 101272687) has the molecular formula C34H40N2O10 and a molecular weight of 636.70 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate
PubChem CID101272687
Molecular FormulaC34H40N2O10
Molecular Weight636.70 g/mol
Exact Mass636.27
IUPAC Namedimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2ccccc2-c2oc(NC3CCCCC3)c(C(=O)OC)c2C(=O)OC)c1C(=O)OC
InChIInChI=1S/C34H40N2O10/c1-41-31(37)23-25(33(39)43-3)29(35-19-13-7-5-8-14-19)45-27(23)21-17-11-12-18-22(21)28-24(32(38)42-2)26(34(40)44-4)30(46-28)36-20-15-9-6-10-16-20/h11-12,17-20,35-36H,5-10,13-16H2,1-4H3
InChIKeyYZSUZQZQQSHKKQ-UHFFFAOYSA-N
XLogP6.84
TPSA155.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate (CID 101272687) is dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate is COC(=O)c1c(NC2CCCCC2)oc(-c2ccccc2-c2oc(NC3CCCCC3)c(C(=O)OC)c2C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate?
The InChIKey is YZSUZQZQQSHKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O10/c1-41-31(37)23-25(33(39)43-3)29(35-19-13-7-5-8-14-19)45-27(23)21-17-11-12-18-22(21)28-24(32(38)42-2)26(34(40)44-4)30(46-28)36-20-15-9-6-10-16-20/h11-12,17-20,35-36H,5-10,13-16H2,1-4H3.
What are the key properties of dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate?
dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate has a molecular weight of 636.70 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate is sourced from PubChem (CID 101272687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).