[5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate

C28H28N2O4 — CID 57034459

IUPAC[5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
SMILESNC(=O)C(CC1CCCc2c(OC(=O)CO)cccc21)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c29-28(33)24(30-27(19-9-3-1-4-10-19)20-11-5-2-6-12-20)17-21-13-7-15-23-22(21)14-8-16-25(23)34-26(32)18-31/h1-6,8-12,14,16,21,24,31H,7,13,15,17-18H2,(H2,29,33)
InChIKeyLNGDIOUNBIVWNG-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.79
Rot. Bonds8

About [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate

[5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate (PubChem CID 57034459) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
PubChem CID57034459
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name[5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
SMILESNC(=O)C(CC1CCCc2c(OC(=O)CO)cccc21)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c29-28(33)24(30-27(19-9-3-1-4-10-19)20-11-5-2-6-12-20)17-21-13-7-15-23-22(21)14-8-16-25(23)34-26(32)18-31/h1-6,8-12,14,16,21,24,31H,7,13,15,17-18H2,(H2,29,33)
InChIKeyLNGDIOUNBIVWNG-UHFFFAOYSA-N
XLogP3.79
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The IUPAC name of [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate (CID 57034459) is [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate.
What is the SMILES notation for [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The canonical SMILES for [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate is NC(=O)C(CC1CCCc2c(OC(=O)CO)cccc21)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The InChIKey is LNGDIOUNBIVWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c29-28(33)24(30-27(19-9-3-1-4-10-19)20-11-5-2-6-12-20)17-21-13-7-15-23-22(21)14-8-16-25(23)34-26(32)18-31/h1-6,8-12,14,16,21,24,31H,7,13,15,17-18H2,(H2,29,33).
What are the key properties of [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
[5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate has a molecular weight of 456.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate is sourced from PubChem (CID 57034459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).