[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium

C31H43N6O3+ — CID 153098489

About [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium

[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium (PubChem CID 153098489) has the molecular formula C31H43N6O3+ and a molecular weight of 547.72 g/mol. Its IUPAC name is [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium.

Molecular Properties

• Compound Name: [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium
• PubChem CID: 153098489
• Molecular Formula: C31H43N6O3+
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.34
• IUPAC Name: [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium
• SMILES: CN(C)[NH+](C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
• InChI: InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/p+1
• InChIKey: VQPFSIRUEPQQPP-UHFFFAOYSA-O
• XLogP: 1.30
• TPSA: 115.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium?

The IUPAC name of [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium (CID 153098489) is [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium.

What is the SMILES notation for [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium?

The canonical SMILES for [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium is CN(C)[NH+](C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.

What is the InChIKey of [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium?

The InChIKey is VQPFSIRUEPQQPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/p+1.

What are the key properties of [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium?

[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium has a molecular weight of 547.72 g/mol, XLogP of 1.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium is sourced from PubChem (CID 153098489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).