benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate

C40H43FN4O5S — CID 165152868

About benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate

benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate (PubChem CID 165152868) has the molecular formula C40H43FN4O5S and a molecular weight of 710.87 g/mol. Its IUPAC name is benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate.

Molecular Properties

• Compound Name: benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate
• PubChem CID: 165152868
• Molecular Formula: C40H43FN4O5S
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.29
• IUPAC Name: benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate
• SMILES: CC(C)Nc1c(F)cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1C#N
• InChI: InChI=1S/C40H43FN4O5S/c1-28(2)43-39-34(24-42)22-36(23-37(39)41)51(48,49)44(3)26-38(46)45(25-29-14-16-32(17-15-29)31-12-8-5-9-13-31)35-20-18-33(19-21-35)40(47)50-27-30-10-6-4-7-11-30/h4,6-7,10-11,14-23,28,31,43H,5,8-9,12-13,25-27H2,1-3H3
• InChIKey: RWGDSLWTIJRWLR-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate?

The IUPAC name of benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate (CID 165152868) is benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate.

What is the SMILES notation for benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate?

The canonical SMILES for benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate is CC(C)Nc1c(F)cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1C#N.

What is the InChIKey of benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate?

The InChIKey is RWGDSLWTIJRWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN4O5S/c1-28(2)43-39-34(24-42)22-36(23-37(39)41)51(48,49)44(3)26-38(46)45(25-29-14-16-32(17-15-29)31-12-8-5-9-13-31)35-20-18-33(19-21-35)40(47)50-27-30-10-6-4-7-11-30/h4,6-7,10-11,14-23,28,31,43H,5,8-9,12-13,25-27H2,1-3H3.

What are the key properties of benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate?

benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate has a molecular weight of 710.87 g/mol, XLogP of 7.78, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate is sourced from PubChem (CID 165152868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).