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

C34H46N4O6S — CID 68609425

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

5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68609425) has the molecular formula C34H46N4O6S and a molecular weight of 638.83 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68609425
• Molecular Formula: C34H46N4O6S
• Molecular Weight: 638.83 g/mol
• Exact Mass: 638.31
• IUPAC Name: 5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(S(=O)(=O)N(C)C)c1
• InChI: InChI=1S/C34H46N4O6S/c1-6-16-38(17-7-2)34(41)28-20-27(21-30(22-28)45(42,43)37(3)4)33(40)36-31(19-25-12-9-8-10-13-25)32(39)24-35-23-26-14-11-15-29(18-26)44-5/h8-15,18,20-22,31-32,35,39H,6-7,16-17,19,23-24H2,1-5H3,(H,36,40)/t31-,32+/m0/s1
• InChIKey: AJIFTBGRKDZNLB-AJQTZOPKSA-N
• XLogP: 3.70
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68609425) is 5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

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

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

The InChIKey is AJIFTBGRKDZNLB-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H46N4O6S/c1-6-16-38(17-7-2)34(41)28-20-27(21-30(22-28)45(42,43)37(3)4)33(40)36-31(19-25-12-9-8-10-13-25)32(39)24-35-23-26-14-11-15-29(18-26)44-5/h8-15,18,20-22,31-32,35,39H,6-7,16-17,19,23-24H2,1-5H3,(H,36,40)/t31-,32+/m0/s1.

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

5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 638.83 g/mol, XLogP of 3.70, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68609425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).