1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C38H52F2N4O5S — CID 142242212

About 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142242212) has the molecular formula C38H52F2N4O5S and a molecular weight of 714.92 g/mol. Its IUPAC name is 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 142242212
• Molecular Formula: C38H52F2N4O5S
• Molecular Weight: 714.92 g/mol
• Exact Mass: 714.36
• IUPAC Name: 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@H](CCNCc2cccc(C(C)C)c2)Cc2cc(F)cc(F)c2)cc(S(=O)(=O)NC(C)(C)CO)c1
• InChI: InChI=1S/C38H52F2N4O5S/c1-7-14-44(15-8-2)37(47)31-20-30(21-35(22-31)50(48,49)43-38(5,6)25-45)36(46)42-34(19-28-17-32(39)23-33(40)18-28)12-13-41-24-27-10-9-11-29(16-27)26(3)4/h9-11,16-18,20-23,26,34,41,43,45H,7-8,12-15,19,24-25H2,1-6H3,(H,42,46)/t34-/m1/s1
• InChIKey: QCJDJVXNCFUPBN-UUWRZZSWSA-N
• XLogP: 5.92
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.92
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142242212) is 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@H](CCNCc2cccc(C(C)C)c2)Cc2cc(F)cc(F)c2)cc(S(=O)(=O)NC(C)(C)CO)c1.

What is the InChIKey of 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is QCJDJVXNCFUPBN-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H52F2N4O5S/c1-7-14-44(15-8-2)37(47)31-20-30(21-35(22-31)50(48,49)43-38(5,6)25-45)36(46)42-34(19-28-17-32(39)23-33(40)18-28)12-13-41-24-27-10-9-11-29(16-27)26(3)4/h9-11,16-18,20-23,26,34,41,43,45H,7-8,12-15,19,24-25H2,1-6H3,(H,42,46)/t34-/m1/s1.

What are the key properties of 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 714.92 g/mol, XLogP of 5.92, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142242212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).