5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H44N4O5 — CID 23398591

About 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398591) has the molecular formula C32H44N4O5 and a molecular weight of 564.73 g/mol. Its IUPAC name is 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398591
• Molecular Formula: C32H44N4O5
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.33
• IUPAC Name: 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: C#Cc1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(C)NC(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C32H44N4O5/c1-7-14-36(15-8-2)32(41)26-18-23(9-3)17-25(20-26)31(40)33-28(19-24-10-12-27(37)13-11-24)29(38)21-35(6)34-30(39)16-22(4)5/h3,10-13,17-18,20,22,28-29,37-38H,7-8,14-16,19,21H2,1-2,4-6H3,(H,33,40)(H,34,39)
• InChIKey: RCUZTFUHJGLMDV-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
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 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398591) is 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is C#Cc1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(C)NC(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is RCUZTFUHJGLMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O5/c1-7-14-36(15-8-2)32(41)26-18-23(9-3)17-25(20-26)31(40)33-28(19-24-10-12-27(37)13-11-24)29(38)21-35(6)34-30(39)16-22(4)5/h3,10-13,17-18,20,22,28-29,37-38H,7-8,14-16,19,21H2,1-2,4-6H3,(H,33,40)(H,34,39).

What are the key properties of 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 564.73 g/mol, XLogP of 3.35, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).