3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C39H35N3O6 — CID 169032236

About 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 169032236) has the molecular formula C39H35N3O6 and a molecular weight of 641.72 g/mol. Its IUPAC name is 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 169032236
• Molecular Formula: C39H35N3O6
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.25
• IUPAC Name: 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C39H35N3O6/c43-36(19-9-10-20-37(44)42-24-28-13-2-1-11-26(28)21-22-27-12-3-8-18-35(27)42)40-23-34(38(45)46)41-39(47)48-25-33-31-16-6-4-14-29(31)30-15-5-7-17-32(30)33/h1-8,11-18,33-34H,9-10,19-20,23-25H2,(H,40,43)(H,41,47)(H,45,46)
• InChIKey: LGLVOWLKRROGET-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 169032236) is 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

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

The canonical SMILES for 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

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

The InChIKey is LGLVOWLKRROGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O6/c43-36(19-9-10-20-37(44)42-24-28-13-2-1-11-26(28)21-22-27-12-3-8-18-35(27)42)40-23-34(38(45)46)41-39(47)48-25-33-31-16-6-4-14-29(31)30-15-5-7-17-32(30)33/h1-8,11-18,33-34H,9-10,19-20,23-25H2,(H,40,43)(H,41,47)(H,45,46).

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

3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 641.72 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 169032236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).