(2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide

C30H44N2O6 — CID 132505654

IUPAC(2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide
SMILESCO[C@@H](C(=O)N[C@@H]1CCCCN(C/C=C/c2ccccc2)C1=O)[C@@H]1OC(C)(C)O[C@@H](/C=C/C(C)(C)C)[C@@H]1O
InChIInChI=1S/C30H44N2O6/c1-29(2,3)18-17-23-24(33)25(38-30(4,5)37-23)26(36-6)27(34)31-22-16-10-11-19-32(28(22)35)20-12-15-21-13-8-7-9-14-21/h7-9,12-15,17-18,22-26,33H,10-11,16,19-20H2,1-6H3,(H,31,34)/b15-12+,18-17+/t22-,23+,24+,25-,26-/m1/s1
InChIKeyBHRUNPIFQNDGFK-TZEXJBEDSA-N
MW528.69 g/mol
LogP3.70
Rot. Bonds8

About (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide

(2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide (PubChem CID 132505654) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide
PubChem CID132505654
Molecular FormulaC30H44N2O6
Molecular Weight528.69 g/mol
Exact Mass528.32
IUPAC Name(2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide
SMILESCO[C@@H](C(=O)N[C@@H]1CCCCN(C/C=C/c2ccccc2)C1=O)[C@@H]1OC(C)(C)O[C@@H](/C=C/C(C)(C)C)[C@@H]1O
InChIInChI=1S/C30H44N2O6/c1-29(2,3)18-17-23-24(33)25(38-30(4,5)37-23)26(36-6)27(34)31-22-16-10-11-19-32(28(22)35)20-12-15-21-13-8-7-9-14-21/h7-9,12-15,17-18,22-26,33H,10-11,16,19-20H2,1-6H3,(H,31,34)/b15-12+,18-17+/t22-,23+,24+,25-,26-/m1/s1
InChIKeyBHRUNPIFQNDGFK-TZEXJBEDSA-N
XLogP3.70
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide 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 (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide?
The IUPAC name of (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide (CID 132505654) is (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide.
What is the SMILES notation for (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide?
The canonical SMILES for (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide is CO[C@@H](C(=O)N[C@@H]1CCCCN(C/C=C/c2ccccc2)C1=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,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide?
The InChIKey is BHRUNPIFQNDGFK-TZEXJBEDSA-N. The full InChI is InChI=1S/C30H44N2O6/c1-29(2,3)18-17-23-24(33)25(38-30(4,5)37-23)26(36-6)27(34)31-22-16-10-11-19-32(28(22)35)20-12-15-21-13-8-7-9-14-21/h7-9,12-15,17-18,22-26,33H,10-11,16,19-20H2,1-6H3,(H,31,34)/b15-12+,18-17+/t22-,23+,24+,25-,26-/m1/s1.
What are the key properties of (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide?
(2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide has a molecular weight of 528.69 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R,5S,6S)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3R)-2-oxo-1-[(E)-3-phenylprop-2-enyl]azepan-3-yl]acetamide is sourced from PubChem (CID 132505654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).