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

C35H30FN5O5S — CID 10032214

IUPAC2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3cccc(F)c3)cc2)o1)C(=O)O
InChIInChI=1S/C35H30FN5O5S/c1-47-16-15-30(35(44)45)39-33(42)32-14-13-31(46-32)25-9-11-28(12-10-25)41(34(43)26-3-2-4-27(36)17-26)21-29-19-38-22-40(29)20-24-7-5-23(18-37)6-8-24/h2-14,17,19,22,30H,15-16,20-21H2,1H3,(H,39,42)(H,44,45)
InChIKeyGXRCMBQTHGIXLM-UHFFFAOYSA-N
MW651.72 g/mol
LogP5.99
Rot. Bonds13

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

2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10032214) has the molecular formula C35H30FN5O5S and a molecular weight of 651.72 g/mol. Its IUPAC name is 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10032214
Molecular FormulaC35H30FN5O5S
Molecular Weight651.72 g/mol
Exact Mass651.20
IUPAC Name2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3cccc(F)c3)cc2)o1)C(=O)O
InChIInChI=1S/C35H30FN5O5S/c1-47-16-15-30(35(44)45)39-33(42)32-14-13-31(46-32)25-9-11-28(12-10-25)41(34(43)26-3-2-4-27(36)17-26)21-29-19-38-22-40(29)20-24-7-5-23(18-37)6-8-24/h2-14,17,19,22,30H,15-16,20-21H2,1H3,(H,39,42)(H,44,45)
InChIKeyGXRCMBQTHGIXLM-UHFFFAOYSA-N
XLogP5.99
TPSA141.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 10032214) is 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3cccc(F)c3)cc2)o1)C(=O)O.
What is the InChIKey of 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GXRCMBQTHGIXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O5S/c1-47-16-15-30(35(44)45)39-33(42)32-14-13-31(46-32)25-9-11-28(12-10-25)41(34(43)26-3-2-4-27(36)17-26)21-29-19-38-22-40(29)20-24-7-5-23(18-37)6-8-24/h2-14,17,19,22,30H,15-16,20-21H2,1H3,(H,39,42)(H,44,45).
What are the key properties of 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 651.72 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10032214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).