3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

C30H32FN3O4S — CID 58990056

About 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 58990056) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

• Compound Name: 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
• PubChem CID: 58990056
• Molecular Formula: C30H32FN3O4S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.21
• IUPAC Name: 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
• SMILES: Cc1cccc(CC(N)c2ccc(-c3cc(C(=O)N[C@H](C)c4ccc(F)cc4)cc(N(C)S(C)(=O)=O)c3)o2)c1
• InChI: InChI=1S/C30H32FN3O4S/c1-19-6-5-7-21(14-19)15-27(32)29-13-12-28(38-29)23-16-24(18-26(17-23)34(3)39(4,36)37)30(35)33-20(2)22-8-10-25(31)11-9-22/h5-14,16-18,20,27H,15,32H2,1-4H3,(H,33,35)/t20-,27?/m1/s1
• InChIKey: WCNGWLLFTGPPSY-ACVCQEAVSA-N
• XLogP: 5.52
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?

The IUPAC name of 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (CID 58990056) is 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.

What is the SMILES notation for 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?

The canonical SMILES for 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is Cc1cccc(CC(N)c2ccc(-c3cc(C(=O)N[C@H](C)c4ccc(F)cc4)cc(N(C)S(C)(=O)=O)c3)o2)c1.

What is the InChIKey of 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?

The InChIKey is WCNGWLLFTGPPSY-ACVCQEAVSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c1-19-6-5-7-21(14-19)15-27(32)29-13-12-28(38-29)23-16-24(18-26(17-23)34(3)39(4,36)37)30(35)33-20(2)22-8-10-25(31)11-9-22/h5-14,16-18,20,27H,15,32H2,1-4H3,(H,33,35)/t20-,27?/m1/s1.

What are the key properties of 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?

3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 549.67 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 58990056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).