1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C36H50F2N4O6S — CID 151182654

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 151182654) has the molecular formula C36H50F2N4O6S and a molecular weight of 704.88 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 151182654
• Molecular Formula: C36H50F2N4O6S
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.34
• IUPAC Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC(S(=O)(=O)NCCCO)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)C1
• InChI: InChI=1S/C36H50F2N4O6S/c1-4-12-42(13-5-2)34(45)28-19-31(49(47,48)41-11-8-14-43)22-36(21-28,35(39)46)32(18-27-16-29(37)20-30(38)17-27)33(44)24-40-23-26-10-7-9-25(6-3)15-26/h7,9-10,15-17,19-20,22,32-33,40-41,43-44H,4-6,8,11-14,18,21,23-24H2,1-3H3,(H2,39,46)/t32-,33+,36?/m1/s1
• InChIKey: NEPZJFXACJRGLT-BBZLWSGTSA-N
• XLogP: 3.47
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	3.47
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 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 151182654) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC(S(=O)(=O)NCCCO)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)C1.

What is the InChIKey of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is NEPZJFXACJRGLT-BBZLWSGTSA-N. The full InChI is InChI=1S/C36H50F2N4O6S/c1-4-12-42(13-5-2)34(45)28-19-31(49(47,48)41-11-8-14-43)22-36(21-28,35(39)46)32(18-27-16-29(37)20-30(38)17-27)33(44)24-40-23-26-10-7-9-25(6-3)15-26/h7,9-10,15-17,19-20,22,32-33,40-41,43-44H,4-6,8,11-14,18,21,23-24H2,1-3H3,(H2,39,46)/t32-,33+,36?/m1/s1.

What are the key properties of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 704.88 g/mol, XLogP of 3.47, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 151182654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).