(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one

C39H34N2O6 — CID 51041077

IUPAC(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one
SMILESC=C=C(c1ccccc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#CC#CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H](O)C(=C=C)c1ccccc1
InChIInChI=1S/C39H34N2O6/c1-4-30(27-19-11-8-12-20-27)34(42)32-36(46-3)38(44)40(32)25-17-6-7-18-26-41-33(35(43)31(5-2)28-21-13-9-14-22-28)37(39(41)45)47-29-23-15-10-16-24-29/h8-16,19-24,32-37,42-43H,1-2,25-26H2,3H3/t32-,33-,34+,35+,36+,37+/m0/s1
InChIKeyQBPKPOCTEBLURZ-SOTIRQLOSA-N
MW626.71 g/mol
LogP3.34
Rot. Bonds11

About (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one

(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one (PubChem CID 51041077) has the molecular formula C39H34N2O6 and a molecular weight of 626.71 g/mol. Its IUPAC name is (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one
PubChem CID51041077
Molecular FormulaC39H34N2O6
Molecular Weight626.71 g/mol
Exact Mass626.24
IUPAC Name(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one
SMILESC=C=C(c1ccccc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#CC#CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H](O)C(=C=C)c1ccccc1
InChIInChI=1S/C39H34N2O6/c1-4-30(27-19-11-8-12-20-27)34(42)32-36(46-3)38(44)40(32)25-17-6-7-18-26-41-33(35(43)31(5-2)28-21-13-9-14-22-28)37(39(41)45)47-29-23-15-10-16-24-29/h8-16,19-24,32-37,42-43H,1-2,25-26H2,3H3/t32-,33-,34+,35+,36+,37+/m0/s1
InChIKeyQBPKPOCTEBLURZ-SOTIRQLOSA-N
XLogP3.34
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.71
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one 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 (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one (CID 51041077) is (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one is C=C=C(c1ccccc1)[C@@H](O)[C@H]1[C@@H](OC)C(=O)N1CC#CC#CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H](O)C(=C=C)c1ccccc1.
What is the InChIKey of (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one?
The InChIKey is QBPKPOCTEBLURZ-SOTIRQLOSA-N. The full InChI is InChI=1S/C39H34N2O6/c1-4-30(27-19-11-8-12-20-27)34(42)32-36(46-3)38(44)40(32)25-17-6-7-18-26-41-33(35(43)31(5-2)28-21-13-9-14-22-28)37(39(41)45)47-29-23-15-10-16-24-29/h8-16,19-24,32-37,42-43H,1-2,25-26H2,3H3/t32-,33-,34+,35+,36+,37+/m0/s1.
What are the key properties of (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one?
(3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one has a molecular weight of 626.71 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-1-[6-[(2S,3R)-2-[(1R)-1-hydroxy-2-phenylbuta-2,3-dienyl]-4-oxo-3-phenoxyazetidin-1-yl]hexa-2,4-diynyl]-3-methoxyazetidin-2-one is sourced from PubChem (CID 51041077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).