1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H50N4O5S — CID 23398711

About 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398711) has the molecular formula C34H50N4O5S and a molecular weight of 626.86 g/mol. Its IUPAC name is 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398711
• Molecular Formula: C34H50N4O5S
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.35
• IUPAC Name: 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: C#Cc1cc(C(=O)NC(Cc2ccccc2)C(O)CN(CCCC)NS(=O)(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C34H50N4O5S/c1-7-11-19-38(36-44(42,43)25-26(5)6)24-32(39)31(22-28-15-13-12-14-16-28)35-33(40)29-20-27(10-4)21-30(23-29)34(41)37(17-8-2)18-9-3/h4,12-16,20-21,23,26,31-32,36,39H,7-9,11,17-19,22,24-25H2,1-3,5-6H3,(H,35,40)
• InChIKey: WLNDUFSZWRBHNR-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398711) is 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is C#Cc1cc(C(=O)NC(Cc2ccccc2)C(O)CN(CCCC)NS(=O)(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is WLNDUFSZWRBHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O5S/c1-7-11-19-38(36-44(42,43)25-26(5)6)24-32(39)31(22-28-15-13-12-14-16-28)35-33(40)29-20-27(10-4)21-30(23-29)34(41)37(17-8-2)18-9-3/h4,12-16,20-21,23,26,31-32,36,39H,7-9,11,17-19,22,24-25H2,1-3,5-6H3,(H,35,40).

What are the key properties of 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 626.86 g/mol, XLogP of 4.22, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).