(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide

C32H42N2O6 — CID 148562566

IUPAC(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide
SMILESCO[C@@H](C(=O)NC1CCc2cc(-c3ccccc3)c(C)cc2NC1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@@H]1O
InChIInChI=1S/C32H42N2O6/c1-19-17-24-21(18-22(19)20-11-9-8-10-12-20)13-14-23(29(36)34-24)33-30(37)28(38-7)27-26(35)25(15-16-31(2,3)4)39-32(5,6)40-27/h8-12,15-18,23,25-28,35H,13-14H2,1-7H3,(H,33,37)(H,34,36)/b16-15+/t23?,25-,26+,27-,28-/m1/s1
InChIKeyMVGZJJLNUHCKBC-UKTZESMDSA-N
MW550.70 g/mol
LogP4.53
Rot. Bonds6

About (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide

(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide (PubChem CID 148562566) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide.

Molecular Properties

Compound Name(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide
PubChem CID148562566
Molecular FormulaC32H42N2O6
Molecular Weight550.70 g/mol
Exact Mass550.30
IUPAC Name(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide
SMILESCO[C@@H](C(=O)NC1CCc2cc(-c3ccccc3)c(C)cc2NC1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@@H]1O
InChIInChI=1S/C32H42N2O6/c1-19-17-24-21(18-22(19)20-11-9-8-10-12-20)13-14-23(29(36)34-24)33-30(37)28(38-7)27-26(35)25(15-16-31(2,3)4)39-32(5,6)40-27/h8-12,15-18,23,25-28,35H,13-14H2,1-7H3,(H,33,37)(H,34,36)/b16-15+/t23?,25-,26+,27-,28-/m1/s1
InChIKeyMVGZJJLNUHCKBC-UKTZESMDSA-N
XLogP4.53
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide?
The IUPAC name of (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide (CID 148562566) is (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide.
What is the SMILES notation for (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide?
The canonical SMILES for (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide is CO[C@@H](C(=O)NC1CCc2cc(-c3ccccc3)c(C)cc2NC1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@@H]1O.
What is the InChIKey of (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide?
The InChIKey is MVGZJJLNUHCKBC-UKTZESMDSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-19-17-24-21(18-22(19)20-11-9-8-10-12-20)13-14-23(29(36)34-24)33-30(37)28(38-7)27-26(35)25(15-16-31(2,3)4)39-32(5,6)40-27/h8-12,15-18,23,25-28,35H,13-14H2,1-7H3,(H,33,37)(H,34,36)/b16-15+/t23?,25-,26+,27-,28-/m1/s1.
What are the key properties of (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide?
(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide has a molecular weight of 550.70 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(8-methyl-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetamide is sourced from PubChem (CID 148562566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).