4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide

C25H32N3O5PS — CID 169146802

IUPAC4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide
SMILESN/C1=C/c2ccccc2CN(C(=O)CCC(=O)NCCCCCCOP(O)(O)=S)c2ccccc21
InChIInChI=1S/C25H32N3O5PS/c26-22-17-19-9-3-4-10-20(19)18-28(23-12-6-5-11-21(22)23)25(30)14-13-24(29)27-15-7-1-2-8-16-33-34(31,32)35/h3-6,9-12,17H,1-2,7-8,13-16,18,26H2,(H,27,29)(H2,31,32,35)/b22-17+
InChIKeyZQPSJIQTNUUWOC-OQKWZONESA-N
MW517.59 g/mol
LogP3.67
Rot. Bonds11

About 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide

4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide (PubChem CID 169146802) has the molecular formula C25H32N3O5PS and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide
PubChem CID169146802
Molecular FormulaC25H32N3O5PS
Molecular Weight517.59 g/mol
Exact Mass517.18
IUPAC Name4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide
SMILESN/C1=C/c2ccccc2CN(C(=O)CCC(=O)NCCCCCCOP(O)(O)=S)c2ccccc21
InChIInChI=1S/C25H32N3O5PS/c26-22-17-19-9-3-4-10-20(19)18-28(23-12-6-5-11-21(22)23)25(30)14-13-24(29)27-15-7-1-2-8-16-33-34(31,32)35/h3-6,9-12,17H,1-2,7-8,13-16,18,26H2,(H,27,29)(H2,31,32,35)/b22-17+
InChIKeyZQPSJIQTNUUWOC-OQKWZONESA-N
XLogP3.67
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide?
The IUPAC name of 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide (CID 169146802) is 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide.
What is the SMILES notation for 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide?
The canonical SMILES for 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide is N/C1=C/c2ccccc2CN(C(=O)CCC(=O)NCCCCCCOP(O)(O)=S)c2ccccc21.
What is the InChIKey of 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide?
The InChIKey is ZQPSJIQTNUUWOC-OQKWZONESA-N. The full InChI is InChI=1S/C25H32N3O5PS/c26-22-17-19-9-3-4-10-20(19)18-28(23-12-6-5-11-21(22)23)25(30)14-13-24(29)27-15-7-1-2-8-16-33-34(31,32)35/h3-6,9-12,17H,1-2,7-8,13-16,18,26H2,(H,27,29)(H2,31,32,35)/b22-17+.
What are the key properties of 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide?
4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide has a molecular weight of 517.59 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide is sourced from PubChem (CID 169146802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).