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

C35H40N4O6S — CID 68960060

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

5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 68960060) has the molecular formula C35H40N4O6S and a molecular weight of 644.79 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]-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-hydroxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 68960060
• Molecular Formula: C35H40N4O6S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.27
• IUPAC Name: 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]-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)CNCc2ccccc2O)cc(C(=O)N[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C35H40N4O6S/c1-3-46(44,45)39-30-20-28(34(42)37-24(2)26-14-8-5-9-15-26)19-29(21-30)35(43)38-31(18-25-12-6-4-7-13-25)33(41)23-36-22-27-16-10-11-17-32(27)40/h4-17,19-21,24,31,33,36,39-41H,3,18,22-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,31+,33-/m1/s1
• InChIKey: AEUSYGBGIOYWBZ-LOBGRFLHSA-N
• XLogP: 4.14
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]-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-hydroxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 68960060) is 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]-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-hydroxyphenyl)methylamino]-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-hydroxyphenyl)methylamino]-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)CNCc2ccccc2O)cc(C(=O)N[C@H](C)c2ccccc2)c1.

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

The InChIKey is AEUSYGBGIOYWBZ-LOBGRFLHSA-N. The full InChI is InChI=1S/C35H40N4O6S/c1-3-46(44,45)39-30-20-28(34(42)37-24(2)26-14-8-5-9-15-26)19-29(21-30)35(43)38-31(18-25-12-6-4-7-13-25)33(41)23-36-22-27-16-10-11-17-32(27)40/h4-17,19-21,24,31,33,36,39-41H,3,18,22-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,31+,33-/m1/s1.

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

5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[(2-hydroxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 644.79 g/mol, XLogP of 4.14, 15 rotatable bonds, 6 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-hydroxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68960060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).