N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide

C31H40N4O5 — CID 162756464

About N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide

N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide (PubChem CID 162756464) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide.

Molecular Properties

• Compound Name: N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide
• PubChem CID: 162756464
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide
• SMILES: C#CCOCCOCCNC(=O)C(N)CNC(=O)CCCCC(=O)N1Cc2ccccc2CCc2ccccc21
• InChI: InChI=1S/C31H40N4O5/c1-2-18-39-20-21-40-19-17-33-31(38)27(32)22-34-29(36)13-7-8-14-30(37)35-23-26-11-4-3-9-24(26)15-16-25-10-5-6-12-28(25)35/h1,3-6,9-12,27H,7-8,13-23,32H2,(H,33,38)(H,34,36)
• InChIKey: QQZVMSRUIIJMDS-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 122.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	2.10
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 N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide?

The IUPAC name of N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide (CID 162756464) is N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide.

What is the SMILES notation for N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide?

The canonical SMILES for N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide is C#CCOCCOCCNC(=O)C(N)CNC(=O)CCCCC(=O)N1Cc2ccccc2CCc2ccccc21.

What is the InChIKey of N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide?

The InChIKey is QQZVMSRUIIJMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-2-18-39-20-21-40-19-17-33-31(38)27(32)22-34-29(36)13-7-8-14-30(37)35-23-26-11-4-3-9-24(26)15-16-25-10-5-6-12-28(25)35/h1,3-6,9-12,27H,7-8,13-23,32H2,(H,33,38)(H,34,36).

What are the key properties of N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide?

N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide has a molecular weight of 548.68 g/mol, XLogP of 2.10, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-6-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-6-oxohexanamide is sourced from PubChem (CID 162756464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).