2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid

C29H39N5O4 — CID 167499568

About 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid

2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid (PubChem CID 167499568) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
• PubChem CID: 167499568
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
• SMILES: CCC(=O)CCCCC(=O)N1Cc2ccccc2/C(N)=C(/N(N)CCCCC(N)C(=O)O)c2ccccc21
• InChI: InChI=1S/C29H39N5O4/c1-2-21(35)12-4-8-17-26(36)33-19-20-11-3-5-13-22(20)27(31)28(23-14-6-7-16-25(23)33)34(32)18-10-9-15-24(30)29(37)38/h3,5-7,11,13-14,16,24H,2,4,8-10,12,15,17-19,30-32H2,1H3,(H,37,38)/b28-27-
• InChIKey: NFCCFBYCHGPNTF-DQSJHHFOSA-N
• XLogP: 3.62
• TPSA: 155.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid?

The IUPAC name of 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid (CID 167499568) is 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid.

What is the SMILES notation for 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid?

The canonical SMILES for 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid is CCC(=O)CCCCC(=O)N1Cc2ccccc2/C(N)=C(/N(N)CCCCC(N)C(=O)O)c2ccccc21.

What is the InChIKey of 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid?

The InChIKey is NFCCFBYCHGPNTF-DQSJHHFOSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-2-21(35)12-4-8-17-26(36)33-19-20-11-3-5-13-22(20)27(31)28(23-14-6-7-16-25(23)33)34(32)18-10-9-15-24(30)29(37)38/h3,5-7,11,13-14,16,24H,2,4,8-10,12,15,17-19,30-32H2,1H3,(H,37,38)/b28-27-.

What are the key properties of 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid?

2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid has a molecular weight of 521.66 g/mol, XLogP of 3.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid is sourced from PubChem (CID 167499568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).