[6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium

C40H57N12O6+ — CID 148558262

About [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium

[6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium (PubChem CID 148558262) has the molecular formula C40H57N12O6+ and a molecular weight of 801.97 g/mol. Its IUPAC name is [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium.

Molecular Properties

• Compound Name: [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium
• PubChem CID: 148558262
• Molecular Formula: C40H57N12O6+
• Molecular Weight: 801.97 g/mol
• Exact Mass: 801.45
• IUPAC Name: [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium
• SMILES: CC(C)CN(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C([NH3+])=O
• InChI: InChI=1S/C40H56N12O6/c1-24(2)22-52(51-39(57)34(18-27-20-45-31-14-8-7-13-29(27)31)50-37(55)30(42)19-28-21-44-23-46-28)40(58)47-25(3)36(54)49-33(17-26-11-5-4-6-12-26)38(56)48-32(35(43)53)15-9-10-16-41/h4-8,11-14,20-21,23-25,30,32-34,45H,9-10,15-19,22,41-42H2,1-3H3,(H2,43,53)(H,44,46)(H,47,58)(H,48,56)(H,49,54)(H,50,55)(H,51,57)/p+1
• InChIKey: MUMKCCWCLOOQTB-UHFFFAOYSA-O
• XLogP: -0.31
• TPSA: 289.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.97
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium?

The IUPAC name of [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium (CID 148558262) is [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium.

What is the SMILES notation for [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium?

The canonical SMILES for [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium is CC(C)CN(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C([NH3+])=O.

What is the InChIKey of [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium?

The InChIKey is MUMKCCWCLOOQTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H56N12O6/c1-24(2)22-52(51-39(57)34(18-27-20-45-31-14-8-7-13-29(27)31)50-37(55)30(42)19-28-21-44-23-46-28)40(58)47-25(3)36(54)49-33(17-26-11-5-4-6-12-26)38(56)48-32(35(43)53)15-9-10-16-41/h4-8,11-14,20-21,23-25,30,32-34,45H,9-10,15-19,22,41-42H2,1-3H3,(H2,43,53)(H,44,46)(H,47,58)(H,48,56)(H,49,54)(H,50,55)(H,51,57)/p+1.

What are the key properties of [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium?

[6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium has a molecular weight of 801.97 g/mol, XLogP of -0.31, 21 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-2-[[2-[2-[[[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]azanium is sourced from PubChem (CID 148558262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).