[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate

C44H68N2O11 — CID 134845124

IUPAC[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](C[C@H]1CC(=O)C=CN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N(CCCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C44H68N2O11/c1-11-12-14-21-31(46(23-17-18-25-47)41(52)54-28-30-19-15-13-16-20-30)26-32-27-33(48)22-24-45(32)37-36(57-40(51)44(8,9)10)35(56-39(50)43(5,6)7)34(29-53-37)55-38(49)42(2,3)4/h13,15-16,19-20,22,24,31-32,34-37,47H,11-12,14,17-18,21,23,25-29H2,1-10H3/t31-,32+,34-,35?,36?,37+/m1/s1
InChIKeyGTWCEOVIUPDRQU-JMYRHISRSA-N
MW801.03 g/mol
LogP7.12
Rot. Bonds17

About [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate

[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 134845124) has the molecular formula C44H68N2O11 and a molecular weight of 801.03 g/mol. Its IUPAC name is [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID134845124
Molecular FormulaC44H68N2O11
Molecular Weight801.03 g/mol
Exact Mass800.48
IUPAC Name[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](C[C@H]1CC(=O)C=CN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N(CCCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C44H68N2O11/c1-11-12-14-21-31(46(23-17-18-25-47)41(52)54-28-30-19-15-13-16-20-30)26-32-27-33(48)22-24-45(32)37-36(57-40(51)44(8,9)10)35(56-39(50)43(5,6)7)34(29-53-37)55-38(49)42(2,3)4/h13,15-16,19-20,22,24,31-32,34-37,47H,11-12,14,17-18,21,23,25-29H2,1-10H3/t31-,32+,34-,35?,36?,37+/m1/s1
InChIKeyGTWCEOVIUPDRQU-JMYRHISRSA-N
XLogP7.12
TPSA158.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.03
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate 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,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate (CID 134845124) is [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate is CCCCC[C@H](C[C@H]1CC(=O)C=CN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)N(CCCCO)C(=O)OCc1ccccc1.
What is the InChIKey of [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is GTWCEOVIUPDRQU-JMYRHISRSA-N. The full InChI is InChI=1S/C44H68N2O11/c1-11-12-14-21-31(46(23-17-18-25-47)41(52)54-28-30-19-15-13-16-20-30)26-32-27-33(48)22-24-45(32)37-36(57-40(51)44(8,9)10)35(56-39(50)43(5,6)7)34(29-53-37)55-38(49)42(2,3)4/h13,15-16,19-20,22,24,31-32,34-37,47H,11-12,14,17-18,21,23,25-29H2,1-10H3/t31-,32+,34-,35?,36?,37+/m1/s1.
What are the key properties of [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 801.03 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[4-hydroxybutyl(phenylmethoxycarbonyl)amino]heptyl]-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134845124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).