1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C36H43FN6O6S — CID 71488075

About 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 71488075) has the molecular formula C36H43FN6O6S and a molecular weight of 706.84 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 71488075
• Molecular Formula: C36H43FN6O6S
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.29
• IUPAC Name: 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• SMILES: C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn2cc(C3(O)CCCCC3)nn2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
• InChI: InChI=1S/C36H43FN6O6S/c1-24(26-12-14-29(37)15-13-26)38-34(45)27-19-28(21-30(20-27)42(2)50(3,48)49)35(46)39-31(18-25-10-6-4-7-11-25)32(44)22-43-23-33(40-41-43)36(47)16-8-5-9-17-36/h4,6-7,10-15,19-21,23-24,31-32,44,47H,5,8-9,16-18,22H2,1-3H3,(H,38,45)(H,39,46)/t24-,31+,32+/m1/s1
• InChIKey: POXUUIVQAKIYIG-OBVGZQLQSA-N
• XLogP: 3.86
• TPSA: 166.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 71488075) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn2cc(C3(O)CCCCC3)nn2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.

What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The InChIKey is POXUUIVQAKIYIG-OBVGZQLQSA-N. The full InChI is InChI=1S/C36H43FN6O6S/c1-24(26-12-14-29(37)15-13-26)38-34(45)27-19-28(21-30(20-27)42(2)50(3,48)49)35(46)39-31(18-25-10-6-4-7-11-25)32(44)22-43-23-33(40-41-43)36(47)16-8-5-9-17-36/h4,6-7,10-15,19-21,23-24,31-32,44,47H,5,8-9,16-18,22H2,1-3H3,(H,38,45)(H,39,46)/t24-,31+,32+/m1/s1.

What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 706.84 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 71488075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).