ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid

C39H62N4O7 — CID 171107950

About ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid

ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid (PubChem CID 171107950) has the molecular formula C39H62N4O7 and a molecular weight of 698.95 g/mol. Its IUPAC name is ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid
• PubChem CID: 171107950
• Molecular Formula: C39H62N4O7
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.46
• IUPAC Name: ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid
• SMILES: CC.CCC(=O)CCCCCCC(=O)NCCCCC(NC)C(=O)O.CNC(Cc1ccc(O)c(C)c1)C(=O)NC(C=O)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3.C17H32N2O4.C2H6/c1-14-10-16(8-9-19(14)24)12-18(21-2)20(25)22-17(13-23)11-15-6-4-3-5-7-15;1-3-14(20)10-6-4-5-7-12-16(21)19-13-9-8-11-15(18-2)17(22)23;1-2/h3-10,13,17-18,21,24H,11-12H2,1-2H3,(H,22,25);15,18H,3-13H2,1-2H3,(H,19,21)(H,22,23);1-2H3
• InChIKey: QILKTIJQFUEBAE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 173.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid?

The IUPAC name of ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid (CID 171107950) is ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid.

What is the SMILES notation for ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid?

The canonical SMILES for ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid is CC.CCC(=O)CCCCCCC(=O)NCCCCC(NC)C(=O)O.CNC(Cc1ccc(O)c(C)c1)C(=O)NC(C=O)Cc1ccccc1.

What is the InChIKey of ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid?

The InChIKey is QILKTIJQFUEBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.C17H32N2O4.C2H6/c1-14-10-16(8-9-19(14)24)12-18(21-2)20(25)22-17(13-23)11-15-6-4-3-5-7-15;1-3-14(20)10-6-4-5-7-12-16(21)19-13-9-8-11-15(18-2)17(22)23;1-2/h3-10,13,17-18,21,24H,11-12H2,1-2H3,(H,22,25);15,18H,3-13H2,1-2H3,(H,19,21)(H,22,23);1-2H3.

What are the key properties of ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid?

ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid has a molecular weight of 698.95 g/mol, XLogP of 5.05, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(4-hydroxy-3-methylphenyl)-2-(methylamino)-N-(1-oxo-3-phenylpropan-2-yl)propanamide;2-(methylamino)-6-(8-oxodecanoylamino)hexanoic acid is sourced from PubChem (CID 171107950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).