(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide

C32H50N4O5 — CID 86756914

About (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide

(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 86756914) has the molecular formula C32H50N4O5 and a molecular weight of 570.78 g/mol. Its IUPAC name is (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
• PubChem CID: 86756914
• Molecular Formula: C32H50N4O5
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.38
• IUPAC Name: (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
• SMILES: CC(C)CC(C(=O)NN(CC(C)C)C(=O)CN1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1
• InChI: InChI=1S/C32H50N4O5/c1-24(2)21-28(31(38)33-36(22-25(3)4)29(37)23-35-18-9-10-19-35)27(16-12-15-26-13-6-5-7-14-26)32(39)34-41-30-17-8-11-20-40-30/h5-7,12-15,24-25,27-28,30H,8-11,16-23H2,1-4H3,(H,33,38)(H,34,39)/t27-,28?,30?/m0/s1
• InChIKey: JEIDASNAVGWNRD-PNBLDXKVSA-N
• XLogP: 4.55
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?

The IUPAC name of (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide (CID 86756914) is (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide.

What is the SMILES notation for (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?

The canonical SMILES for (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide is CC(C)CC(C(=O)NN(CC(C)C)C(=O)CN1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1.

What is the InChIKey of (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?

The InChIKey is JEIDASNAVGWNRD-PNBLDXKVSA-N. The full InChI is InChI=1S/C32H50N4O5/c1-24(2)21-28(31(38)33-36(22-25(3)4)29(37)23-35-18-9-10-19-35)27(16-12-15-26-13-6-5-7-14-26)32(39)34-41-30-17-8-11-20-40-30/h5-7,12-15,24-25,27-28,30H,8-11,16-23H2,1-4H3,(H,33,38)(H,34,39)/t27-,28?,30?/m0/s1.

What are the key properties of (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?

(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 570.78 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 86756914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).