2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C34H38N4O5S — CID 10008938

About 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10008938) has the molecular formula C34H38N4O5S and a molecular weight of 614.77 g/mol. Its IUPAC name is 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 10008938
• Molecular Formula: C34H38N4O5S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.26
• IUPAC Name: 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccccc3)C(=O)C3CCCCC3)cc2)o1)C(=O)O
• InChI: InChI=1S/C34H38N4O5S/c1-44-19-18-29(34(41)42)36-32(39)31-17-16-30(43-31)25-12-14-27(15-13-25)38(33(40)26-10-6-3-7-11-26)22-28-20-35-23-37(28)21-24-8-4-2-5-9-24/h2,4-5,8-9,12-17,20,23,26,29H,3,6-7,10-11,18-19,21-22H2,1H3,(H,36,39)(H,41,42)
• InChIKey: XVUUSKLPFZQNTJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 117.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 10008938) is 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccccc3)C(=O)C3CCCCC3)cc2)o1)C(=O)O.

What is the InChIKey of 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is XVUUSKLPFZQNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5S/c1-44-19-18-29(34(41)42)36-32(39)31-17-16-30(43-31)25-12-14-27(15-13-25)38(33(40)26-10-6-3-7-11-26)22-28-20-35-23-37(28)21-24-8-4-2-5-9-24/h2,4-5,8-9,12-17,20,23,26,29H,3,6-7,10-11,18-19,21-22H2,1H3,(H,36,39)(H,41,42).

What are the key properties of 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 614.77 g/mol, XLogP of 6.24, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[(3-benzylimidazol-4-yl)methyl-(cyclohexanecarbonyl)amino]phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10008938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).