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

C36H43FN6O7S — CID 73426732

About 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-[2-methoxyethyl(methyl)carbamoyl]pyrazol-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-[2-methoxyethyl(methyl)carbamoyl]pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 73426732) has the molecular formula C36H43FN6O7S and a molecular weight of 722.84 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-[2-methoxyethyl(methyl)carbamoyl]pyrazol-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-[2-methoxyethyl(methyl)carbamoyl]pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 73426732
• Molecular Formula: C36H43FN6O7S
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.29
• IUPAC Name: 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-[2-methoxyethyl(methyl)carbamoyl]pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• SMILES: COCCN(C)C(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)c2)c1
• InChI: InChI=1S/C36H43FN6O7S/c1-24(26-11-13-30(37)14-12-26)39-34(45)27-18-28(20-31(19-27)42(3)51(5,48)49)35(46)40-32(17-25-9-7-6-8-10-25)33(44)23-43-22-29(21-38-43)36(47)41(2)15-16-50-4/h6-14,18-22,24,32-33,44H,15-17,23H2,1-5H3,(H,39,45)(H,40,46)/t24-,32+,33+/m1/s1
• InChIKey: LVRVFUZMAWZEJC-KMYQRJGFSA-N
• XLogP: 3.03
• TPSA: 163.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
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-[2-methoxyethyl(methyl)carbamoyl]pyrazol-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-[2-methoxyethyl(methyl)carbamoyl]pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 73426732) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-[2-methoxyethyl(methyl)carbamoyl]pyrazol-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-[2-methoxyethyl(methyl)carbamoyl]pyrazol-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-[2-methoxyethyl(methyl)carbamoyl]pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is COCCN(C)C(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)c2)c1.

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

The InChIKey is LVRVFUZMAWZEJC-KMYQRJGFSA-N. The full InChI is InChI=1S/C36H43FN6O7S/c1-24(26-11-13-30(37)14-12-26)39-34(45)27-18-28(20-31(19-27)42(3)51(5,48)49)35(46)40-32(17-25-9-7-6-8-10-25)33(44)23-43-22-29(21-38-43)36(47)41(2)15-16-50-4/h6-14,18-22,24,32-33,44H,15-17,23H2,1-5H3,(H,39,45)(H,40,46)/t24-,32+,33+/m1/s1.

What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-[2-methoxyethyl(methyl)carbamoyl]pyrazol-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-[2-methoxyethyl(methyl)carbamoyl]pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 722.84 g/mol, XLogP of 3.03, 16 rotatable bonds, 3 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-[2-methoxyethyl(methyl)carbamoyl]pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 73426732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).