methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide

C24H41F3N5O5+ — CID 144699276

About methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide

methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide (PubChem CID 144699276) has the molecular formula C24H41F3N5O5+ and a molecular weight of 536.62 g/mol. Its IUPAC name is methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide.

Molecular Properties

• Compound Name: methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide
• PubChem CID: 144699276
• Molecular Formula: C24H41F3N5O5+
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.31
• IUPAC Name: methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide
• SMILES: CCC.C[NH2+]CC(=O)NC(C)Cc1ccccc1.NC(=O)CCC(NC(=O)CNC=O)C(O)C(F)(F)F
• InChI: InChI=1S/C12H18N2O.C9H14F3N3O4.C3H8/c1-10(14-12(15)9-13-2)8-11-6-4-3-5-7-11;10-9(11,12)8(19)5(1-2-6(13)17)15-7(18)3-14-4-16;1-3-2/h3-7,10,13H,8-9H2,1-2H3,(H,14,15);4-5,8,19H,1-3H2,(H2,13,17)(H,14,16)(H,15,18);3H2,1-2H3/p+1
• InChIKey: KANMRAXMIDRTFG-UHFFFAOYSA-O
• XLogP: -0.25
• TPSA: 167.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide?

The IUPAC name of methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide (CID 144699276) is methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide.

What is the SMILES notation for methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide?

The canonical SMILES for methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide is CCC.C[NH2+]CC(=O)NC(C)Cc1ccccc1.NC(=O)CCC(NC(=O)CNC=O)C(O)C(F)(F)F.

What is the InChIKey of methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide?

The InChIKey is KANMRAXMIDRTFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2O.C9H14F3N3O4.C3H8/c1-10(14-12(15)9-13-2)8-11-6-4-3-5-7-11;10-9(11,12)8(19)5(1-2-6(13)17)15-7(18)3-14-4-16;1-3-2/h3-7,10,13H,8-9H2,1-2H3,(H,14,15);4-5,8,19H,1-3H2,(H2,13,17)(H,14,16)(H,15,18);3H2,1-2H3/p+1.

What are the key properties of methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide?

methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide has a molecular weight of 536.62 g/mol, XLogP of -0.25, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]azanium;propane;6,6,6-trifluoro-4-[(2-formamidoacetyl)amino]-5-hydroxyhexanamide is sourced from PubChem (CID 144699276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).