N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide

C32H34N2O5 — CID 46903380

IUPACN-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]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)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27-,29+,31+/m0/s1
InChIKeyDTKVBNZNKFXGOR-FVRFUWMBSA-N
MW526.63 g/mol
LogP4.79
Rot. Bonds8

About N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide

N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide (PubChem CID 46903380) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
PubChem CID46903380
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC NameN-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]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)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27-,29+,31+/m0/s1
InChIKeyDTKVBNZNKFXGOR-FVRFUWMBSA-N
XLogP4.79
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide (CID 46903380) is N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]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)NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
The InChIKey is DTKVBNZNKFXGOR-FVRFUWMBSA-N. The full InChI is InChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27-,29+,31+/m0/s1.
What are the key properties of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide?
N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide has a molecular weight of 526.63 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide is sourced from PubChem (CID 46903380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).