1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

C34H50N4O6S — CID 23398738

About 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 23398738) has the molecular formula C34H50N4O6S and a molecular weight of 642.86 g/mol. Its IUPAC name is 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 23398738
• Molecular Formula: C34H50N4O6S
• Molecular Weight: 642.86 g/mol
• Exact Mass: 642.35
• IUPAC Name: 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• SMILES: CC#Cc1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CCC)NS(=O)(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C34H50N4O6S/c1-7-11-27-19-28(22-29(20-27)34(42)37(16-8-2)17-9-3)33(41)35-31(21-26-12-14-30(39)15-13-26)32(40)23-38(18-10-4)36-45(43,44)24-25(5)6/h12-15,19-20,22,25,31-32,36,39-40H,8-10,16-18,21,23-24H2,1-6H3,(H,35,41)
• InChIKey: XQFDHLDMNSBIDL-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.86
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 23398738) is 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is CC#Cc1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CCC)NS(=O)(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The InChIKey is XQFDHLDMNSBIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O6S/c1-7-11-27-19-28(22-29(20-27)34(42)37(16-8-2)17-9-3)33(41)35-31(21-26-12-14-30(39)15-13-26)32(40)23-38(18-10-4)36-45(43,44)24-25(5)6/h12-15,19-20,22,25,31-32,36,39-40H,8-10,16-18,21,23-24H2,1-6H3,(H,35,41).

What are the key properties of 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 642.86 g/mol, XLogP of 3.93, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).