1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide

C33H41F3N4O6S — CID 68608584

About 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide (PubChem CID 68608584) has the molecular formula C33H41F3N4O6S and a molecular weight of 678.77 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide
• PubChem CID: 68608584
• Molecular Formula: C33H41F3N4O6S
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.27
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(NS(=O)(=O)C(F)(F)F)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C33H41F3N4O6S/c1-4-14-40(15-5-2)32(43)26-18-25(19-27(20-26)39-47(44,45)33(34,35)36)31(42)38-29(17-23-10-7-6-8-11-23)30(41)22-37-21-24-12-9-13-28(16-24)46-3/h6-13,16,18-20,29-30,37,39,41H,4-5,14-15,17,21-22H2,1-3H3,(H,38,42)/t29-,30+/m0/s1
• InChIKey: MASKOBNLFVVXAJ-XZWHSSHBSA-N
• XLogP: 4.71
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide (CID 68608584) is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(NS(=O)(=O)C(F)(F)F)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1.

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

The InChIKey is MASKOBNLFVVXAJ-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H41F3N4O6S/c1-4-14-40(15-5-2)32(43)26-18-25(19-27(20-26)39-47(44,45)33(34,35)36)31(42)38-29(17-23-10-7-6-8-11-23)30(41)22-37-21-24-12-9-13-28(16-24)46-3/h6-13,16,18-20,29-30,37,39,41H,4-5,14-15,17,21-22H2,1-3H3,(H,38,42)/t29-,30+/m0/s1.

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

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide has a molecular weight of 678.77 g/mol, XLogP of 4.71, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(trifluoromethylsulfonylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 68608584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).