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

C34H46N2O6 — CID 69071167

IUPAC(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)[C@@H]1OC(C)(C)O[C@H](C=CC(C)(C)C)[C@H]1O
InChIInChI=1S/C34H46N2O6/c1-33(2,3)20-19-27-28(37)29(42-34(4,5)41-27)30(40-6)31(38)35-26-14-10-11-21-36(32(26)39)22-23-15-17-25(18-16-23)24-12-8-7-9-13-24/h7-9,12-13,15-20,26-30,37H,10-11,14,21-22H2,1-6H3,(H,35,38)/t26-,27+,28+,29+,30+/m0/s1
InChIKeyWTFLGDIXUNIXST-XOZXEBRTSA-N
MW578.75 g/mol
LogP4.85
Rot. Bonds8

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

(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide (PubChem CID 69071167) has the molecular formula C34H46N2O6 and a molecular weight of 578.75 g/mol. Its IUPAC name is (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide
PubChem CID69071167
Molecular FormulaC34H46N2O6
Molecular Weight578.75 g/mol
Exact Mass578.34
IUPAC Name(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)[C@@H]1OC(C)(C)O[C@H](C=CC(C)(C)C)[C@H]1O
InChIInChI=1S/C34H46N2O6/c1-33(2,3)20-19-27-28(37)29(42-34(4,5)41-27)30(40-6)31(38)35-26-14-10-11-21-36(32(26)39)22-23-15-17-25(18-16-23)24-12-8-7-9-13-24/h7-9,12-13,15-20,26-30,37H,10-11,14,21-22H2,1-6H3,(H,35,38)/t26-,27+,28+,29+,30+/m0/s1
InChIKeyWTFLGDIXUNIXST-XOZXEBRTSA-N
XLogP4.85
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide?
The IUPAC name of (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide (CID 69071167) is (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide.
What is the SMILES notation for (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide?
The canonical SMILES for (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide is CO[C@@H](C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)[C@@H]1OC(C)(C)O[C@H](C=CC(C)(C)C)[C@H]1O.
What is the InChIKey of (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide?
The InChIKey is WTFLGDIXUNIXST-XOZXEBRTSA-N. The full InChI is InChI=1S/C34H46N2O6/c1-33(2,3)20-19-27-28(37)29(42-34(4,5)41-27)30(40-6)31(38)35-26-14-10-11-21-36(32(26)39)22-23-15-17-25(18-16-23)24-12-8-7-9-13-24/h7-9,12-13,15-20,26-30,37H,10-11,14,21-22H2,1-6H3,(H,35,38)/t26-,27+,28+,29+,30+/m0/s1.
What are the key properties of (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide?
(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide has a molecular weight of 578.75 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]acetamide is sourced from PubChem (CID 69071167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).