N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide

C26H30N2O5 — CID 54648777

IUPACN-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
SMILESO=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1
InChIInChI=1S/C26H30N2O5/c29-15-23-25-21(12-19(32-23)13-24(30)27-14-16-5-2-1-3-6-16)20-11-18(9-10-22(20)33-25)28-26(31)17-7-4-8-17/h1-3,5-6,9-11,17,19,21,23,25,29H,4,7-8,12-15H2,(H,27,30)(H,28,31)/t19-,21+,23-,25-/m0/s1
InChIKeyQASCAURSKJYGLB-PYTYSOFPSA-N
MW450.54 g/mol
LogP3.13
Rot. Bonds7

About N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide

N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide (PubChem CID 54648777) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
PubChem CID54648777
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC NameN-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
SMILESO=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1
InChIInChI=1S/C26H30N2O5/c29-15-23-25-21(12-19(32-23)13-24(30)27-14-16-5-2-1-3-6-16)20-11-18(9-10-22(20)33-25)28-26(31)17-7-4-8-17/h1-3,5-6,9-11,17,19,21,23,25,29H,4,7-8,12-15H2,(H,27,30)(H,28,31)/t19-,21+,23-,25-/m0/s1
InChIKeyQASCAURSKJYGLB-PYTYSOFPSA-N
XLogP3.13
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,3R,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54648594
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54647217
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54646396
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54645837
N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54645841
N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648521
N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648540
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54648569
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
CID 54648809
N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648556
N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648553
N-[(1R,3R,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648847

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide (CID 54648777) is N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide is O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1.
What is the InChIKey of N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
The InChIKey is QASCAURSKJYGLB-PYTYSOFPSA-N. The full InChI is InChI=1S/C26H30N2O5/c29-15-23-25-21(12-19(32-23)13-24(30)27-14-16-5-2-1-3-6-16)20-11-18(9-10-22(20)33-25)28-26(31)17-7-4-8-17/h1-3,5-6,9-11,17,19,21,23,25,29H,4,7-8,12-15H2,(H,27,30)(H,28,31)/t19-,21+,23-,25-/m0/s1.
What are the key properties of N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54648777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).