1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H42N4O5S — CID 68609200

About 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68609200) has the molecular formula C32H42N4O5S and a molecular weight of 594.78 g/mol. Its IUPAC name is 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68609200
• Molecular Formula: C32H42N4O5S
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.29
• IUPAC Name: 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNCCc2ccc(S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C32H42N4O5S/c1-3-19-36(20-4-2)32(39)27-12-8-11-26(22-27)31(38)35-29(21-25-9-6-5-7-10-25)30(37)23-34-18-17-24-13-15-28(16-14-24)42(33,40)41/h5-16,22,29-30,34,37H,3-4,17-21,23H2,1-2H3,(H,35,38)(H2,33,40,41)/t29-,30?/m0/s1
• InChIKey: GZQOGUQFFMETSQ-UFXYQILXSA-N
• XLogP: 3.13
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	3.13
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)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68609200) is 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNCCc2ccc(S(N)(=O)=O)cc2)c1.

What is the InChIKey of 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is GZQOGUQFFMETSQ-UFXYQILXSA-N. The full InChI is InChI=1S/C32H42N4O5S/c1-3-19-36(20-4-2)32(39)27-12-8-11-26(22-27)31(38)35-29(21-25-9-6-5-7-10-25)30(37)23-34-18-17-24-13-15-28(16-14-24)42(33,40)41/h5-16,22,29-30,34,37H,3-4,17-21,23H2,1-2H3,(H,35,38)(H2,33,40,41)/t29-,30?/m0/s1.

What are the key properties of 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 594.78 g/mol, XLogP of 3.13, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-3-hydroxy-1-phenyl-4-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68609200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).