6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid

C30H32N4O4 — CID 18379932

About 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid

6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid (PubChem CID 18379932) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid
• PubChem CID: 18379932
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C30H32N4O4/c31-17-7-6-12-26(30(37)38)33-29(36)27(18-23-19-32-25-11-5-4-10-24(23)25)34-28(35)22-15-13-21(14-16-22)20-8-2-1-3-9-20/h1-5,8-11,13-16,19,26-27,32H,6-7,12,17-18,31H2,(H,33,36)(H,34,35)(H,37,38)
• InChIKey: MNMNIDFTPCNGAE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 137.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid (CID 18379932) is 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.

What is the InChIKey of 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid?

The InChIKey is MNMNIDFTPCNGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c31-17-7-6-12-26(30(37)38)33-29(36)27(18-23-19-32-25-11-5-4-10-24(23)25)34-28(35)22-15-13-21(14-16-22)20-8-2-1-3-9-20/h1-5,8-11,13-16,19,26-27,32H,6-7,12,17-18,31H2,(H,33,36)(H,34,35)(H,37,38).

What are the key properties of 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid?

6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid has a molecular weight of 512.61 g/mol, XLogP of 3.87, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18379932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).