methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate

C36H32FN5O5S — CID 70036794

IUPACmethyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3cccc(F)c3)cc2)o1
InChIInChI=1S/C36H32FN5O5S/c1-46-36(45)31(16-17-48-2)40-34(43)33-15-14-32(47-33)26-10-12-29(13-11-26)42(35(44)27-4-3-5-28(37)18-27)22-30-20-39-23-41(30)21-25-8-6-24(19-38)7-9-25/h3-15,18,20,23,31H,16-17,21-22H2,1-2H3,(H,40,43)
InChIKeyJHRHBAISPZLRNC-UHFFFAOYSA-N
MW665.75 g/mol
LogP6.07
Rot. Bonds13

About methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 70036794) has the molecular formula C36H32FN5O5S and a molecular weight of 665.75 g/mol. Its IUPAC name is methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID70036794
Molecular FormulaC36H32FN5O5S
Molecular Weight665.75 g/mol
Exact Mass665.21
IUPAC Namemethyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3cccc(F)c3)cc2)o1
InChIInChI=1S/C36H32FN5O5S/c1-46-36(45)31(16-17-48-2)40-34(43)33-15-14-32(47-33)26-10-12-29(13-11-26)42(35(44)27-4-3-5-28(37)18-27)22-30-20-39-23-41(30)21-25-8-6-24(19-38)7-9-25/h3-15,18,20,23,31H,16-17,21-22H2,1-2H3,(H,40,43)
InChIKeyJHRHBAISPZLRNC-UHFFFAOYSA-N
XLogP6.07
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate (CID 70036794) is methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3cccc(F)c3)cc2)o1.
What is the InChIKey of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is JHRHBAISPZLRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O5S/c1-46-36(45)31(16-17-48-2)40-34(43)33-15-14-32(47-33)26-10-12-29(13-11-26)42(35(44)27-4-3-5-28(37)18-27)22-30-20-39-23-41(30)21-25-8-6-24(19-38)7-9-25/h3-15,18,20,23,31H,16-17,21-22H2,1-2H3,(H,40,43).
What are the key properties of methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 665.75 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70036794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).