5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C37H44N4O6S — CID 68955458

About 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 68955458) has the molecular formula C37H44N4O6S and a molecular weight of 672.85 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 68955458
• Molecular Formula: C37H44N4O6S
• Molecular Weight: 672.85 g/mol
• Exact Mass: 672.30
• IUPAC Name: 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccc(OC)cc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C37H44N4O6S/c1-4-48(45,46)41-32-23-30(36(43)39-26(2)29-13-9-6-10-14-29)22-31(24-32)37(44)40-34(21-28-11-7-5-8-12-28)35(42)25-38-20-19-27-15-17-33(47-3)18-16-27/h5-18,22-24,26,34-35,38,41-42H,4,19-21,25H2,1-3H3,(H,39,43)(H,40,44)/t26-,34+,35-/m1/s1
• InChIKey: JFIIZXXMYAZSMC-PTWIYLDJSA-N
• XLogP: 4.48
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.85
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 68955458) is 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccc(OC)cc2)cc(C(=O)N[C@H](C)c2ccccc2)c1.

What is the InChIKey of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is JFIIZXXMYAZSMC-PTWIYLDJSA-N. The full InChI is InChI=1S/C37H44N4O6S/c1-4-48(45,46)41-32-23-30(36(43)39-26(2)29-13-9-6-10-14-29)22-31(24-32)37(44)40-34(21-28-11-7-5-8-12-28)35(42)25-38-20-19-27-15-17-33(47-3)18-16-27/h5-18,22-24,26,34-35,38,41-42H,4,19-21,25H2,1-3H3,(H,39,43)(H,40,44)/t26-,34+,35-/m1/s1.

What are the key properties of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 672.85 g/mol, XLogP of 4.48, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68955458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).