1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H42F2N4O6S — CID 87828574

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 87828574) has the molecular formula C35H42F2N4O6S and a molecular weight of 684.81 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 87828574
• Molecular Formula: C35H42F2N4O6S
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.28
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: C#Cc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N(CCC)CCC)cc(S(=O)(=O)NCCO)c2)c1
• InChI: InChI=1S/C35H42F2N4O6S/c1-4-11-41(12-5-2)35(45)28-18-27(19-31(20-28)48(46,47)39-10-13-42)34(44)40-32(17-26-15-29(36)21-30(37)16-26)33(43)23-38-22-25-9-7-8-24(6-3)14-25/h3,7-9,14-16,18-21,32-33,38-39,42-43H,4-5,10-13,17,22-23H2,1-2H3,(H,40,44)/t32-,33+/m0/s1
• InChIKey: PLOZVBREVZCBJH-JHOUSYSJSA-N
• XLogP: 2.97
• TPSA: 148.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 87828574) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is C#Cc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N(CCC)CCC)cc(S(=O)(=O)NCCO)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is PLOZVBREVZCBJH-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H42F2N4O6S/c1-4-11-41(12-5-2)35(45)28-18-27(19-31(20-28)48(46,47)39-10-13-42)34(44)40-32(17-26-15-29(36)21-30(37)16-26)33(43)23-38-22-25-9-7-8-24(6-3)14-25/h3,7-9,14-16,18-21,32-33,38-39,42-43H,4-5,10-13,17,22-23H2,1-2H3,(H,40,44)/t32-,33+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 684.81 g/mol, XLogP of 2.97, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(2-hydroxyethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 87828574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).