2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide

C28H40N6O6 — CID 10460365

About 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide

2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide (PubChem CID 10460365) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide
• PubChem CID: 10460365
• Molecular Formula: C28H40N6O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.30
• IUPAC Name: 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide
• SMILES: CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCC[N+](C)(C)[O-]
• InChI: InChI=1S/C28H40N6O6/c1-19(32-27(38)23(29)16-21-10-12-22(35)13-11-21)26(37)31-18-25(36)33(2)24(17-20-8-6-5-7-9-20)28(39)30-14-15-34(3,4)40/h5-13,19,23-24,35H,14-18,29H2,1-4H3,(H,30,39)(H,31,37)(H,32,38)
• InChIKey: WSINTTQUZKUMIA-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 176.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide?

The IUPAC name of 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide (CID 10460365) is 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide.

What is the SMILES notation for 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide?

The canonical SMILES for 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide is CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCC[N+](C)(C)[O-].

What is the InChIKey of 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide?

The InChIKey is WSINTTQUZKUMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-19(32-27(38)23(29)16-21-10-12-22(35)13-11-21)26(37)31-18-25(36)33(2)24(17-20-8-6-5-7-9-20)28(39)30-14-15-34(3,4)40/h5-13,19,23-24,35H,14-18,29H2,1-4H3,(H,30,39)(H,31,37)(H,32,38).

What are the key properties of 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide?

2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide has a molecular weight of 556.66 g/mol, XLogP of -0.36, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 10460365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).