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

C27H32N2O5 — CID 54646396

IUPACN-[(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
SMILESO=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1
InChIInChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24+,26-/m1/s1
InChIKeyXBPCNRNKOXKUQA-GRTAZNFBSA-N
MW464.56 g/mol
LogP3.17
Rot. Bonds8

About 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

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 (PubChem CID 54646396) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID54646396
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC NameN-[(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
SMILESO=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1
InChIInChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24+,26-/m1/s1
InChIKeyXBPCNRNKOXKUQA-GRTAZNFBSA-N
XLogP3.17
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
CID 54647567
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-[(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
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
CID 54645908
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
CID 54647112
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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is XBPCNRNKOXKUQA-GRTAZNFBSA-N. The full InChI is InChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.56 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54646396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).