3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid

C28H30N2O8 — CID 164577492

About 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid

3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid (PubChem CID 164577492) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid
• PubChem CID: 164577492
• Molecular Formula: C28H30N2O8
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid
• SMILES: O=C(O)CCOCC(COCCC(=O)O)NC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C28H30N2O8/c31-25(29-23(18-37-15-13-27(33)34)19-38-16-14-28(35)36)11-12-26(32)30-17-22-7-2-1-5-20(22)9-10-21-6-3-4-8-24(21)30/h1-8,23H,11-19H2,(H,29,31)(H,33,34)(H,35,36)
• InChIKey: DKSZGYWNUYWRNE-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid?

The IUPAC name of 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid (CID 164577492) is 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid.

What is the SMILES notation for 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid?

The canonical SMILES for 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)NC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid?

The InChIKey is DKSZGYWNUYWRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8/c31-25(29-23(18-37-15-13-27(33)34)19-38-16-14-28(35)36)11-12-26(32)30-17-22-7-2-1-5-20(22)9-10-21-6-3-4-8-24(21)30/h1-8,23H,11-19H2,(H,29,31)(H,33,34)(H,35,36).

What are the key properties of 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid?

3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid has a molecular weight of 522.55 g/mol, XLogP of 2.18, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-(2-carboxyethoxy)propoxy]propanoic acid is sourced from PubChem (CID 164577492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).