2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium

C40H48N11O7+ — CID 163856830

About 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium

2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium (PubChem CID 163856830) has the molecular formula C40H48N11O7+ and a molecular weight of 794.89 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium
• PubChem CID: 163856830
• Molecular Formula: C40H48N11O7+
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.37
• IUPAC Name: 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)N(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C([NH3+])=O
• InChI: InChI=1S/C40H47N11O7/c1-23(35(42)53)46-38(56)33(16-25-8-4-3-5-9-25)49-39(57)34(17-27-19-44-32-11-7-6-10-30(27)32)48-36(54)24(2)47-40(58)51(21-26-12-14-29(52)15-13-26)50-37(55)31(41)18-28-20-43-22-45-28/h3-15,19-20,22-24,31,33-34,44,52H,16-18,21,41H2,1-2H3,(H2,42,53)(H,43,45)(H,46,56)(H,47,58)(H,48,54)(H,49,57)(H,50,55)/p+1
• InChIKey: OZAFXYOETBBYKW-UHFFFAOYSA-O
• XLogP: -0.17
• TPSA: 284.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium?

The IUPAC name of 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium (CID 163856830) is 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium.

What is the SMILES notation for 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium?

The canonical SMILES for 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)N(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C([NH3+])=O.

What is the InChIKey of 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium?

The InChIKey is OZAFXYOETBBYKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H47N11O7/c1-23(35(42)53)46-38(56)33(16-25-8-4-3-5-9-25)49-39(57)34(17-27-19-44-32-11-7-6-10-30(27)32)48-36(54)24(2)47-40(58)51(21-26-12-14-29(52)15-13-26)50-37(55)31(41)18-28-20-43-22-45-28/h3-15,19-20,22-24,31,33-34,44,52H,16-18,21,41H2,1-2H3,(H2,42,53)(H,43,45)(H,46,56)(H,47,58)(H,48,54)(H,49,57)(H,50,55)/p+1.

What are the key properties of 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium?

2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium has a molecular weight of 794.89 g/mol, XLogP of -0.17, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylazanium is sourced from PubChem (CID 163856830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).