5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

C38H53N5O5S — CID 68960758

About 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 68960758) has the molecular formula C38H53N5O5S and a molecular weight of 691.94 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 68960758
• Molecular Formula: C38H53N5O5S
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.38
• IUPAC Name: 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• SMILES: CCS(=O)(=O)Nc1cc(C(=O)NC(C)c2ccccc2)cc(C(=O)NC(Cc2ccccc2)C(O)CN(C)C2CCN(CC(C)C)CC2)c1
• InChI: InChI=1S/C38H53N5O5S/c1-6-49(47,48)41-33-23-31(37(45)39-28(4)30-15-11-8-12-16-30)22-32(24-33)38(46)40-35(21-29-13-9-7-10-14-29)36(44)26-42(5)34-17-19-43(20-18-34)25-27(2)3/h7-16,22-24,27-28,34-36,41,44H,6,17-21,25-26H2,1-5H3,(H,39,45)(H,40,46)
• InChIKey: GDELDNXXOVEXSD-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (CID 68960758) is 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is CCS(=O)(=O)Nc1cc(C(=O)NC(C)c2ccccc2)cc(C(=O)NC(Cc2ccccc2)C(O)CN(C)C2CCN(CC(C)C)CC2)c1.

What is the InChIKey of 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The InChIKey is GDELDNXXOVEXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O5S/c1-6-49(47,48)41-33-23-31(37(45)39-28(4)30-15-11-8-12-16-30)22-32(24-33)38(46)40-35(21-29-13-9-7-10-14-29)36(44)26-42(5)34-17-19-43(20-18-34)25-27(2)3/h7-16,22-24,27-28,34-36,41,44H,6,17-21,25-26H2,1-5H3,(H,39,45)(H,40,46).

What are the key properties of 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 691.94 g/mol, XLogP of 4.69, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylsulfonylamino)-3-N-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 68960758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).