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

C44H65ClN2O11 — CID 134845160

IUPAC[(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](C[C@H]1CC(=O)C(Cl)=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(CCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C44H65ClN2O11/c1-11-12-14-21-30(46(22-17-18-23-48)41(53)55-27-29-19-15-13-16-20-29)24-31-25-33(49)32(45)26-47(31)37-36(58-40(52)44(8,9)10)35(57-39(51)43(5,6)7)34(28-54-37)56-38(50)42(2,3)4/h13,15-16,19-20,23,26,30-31,34-37H,11-12,14,17-18,21-22,24-25,27-28H2,1-10H3/t30-,31+,34-,35?,36?,37+/m1/s1
InChIKeyXJDPEZPRMXSYGZ-CSUXSTPWSA-N
MW833.46 g/mol
LogP7.90
Rot. Bonds17

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

[(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 134845160) has the molecular formula C44H65ClN2O11 and a molecular weight of 833.46 g/mol. Its IUPAC name is [(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID134845160
Molecular FormulaC44H65ClN2O11
Molecular Weight833.46 g/mol
Exact Mass832.43
IUPAC Name[(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@H](C[C@H]1CC(=O)C(Cl)=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(CCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C44H65ClN2O11/c1-11-12-14-21-30(46(22-17-18-23-48)41(53)55-27-29-19-15-13-16-20-29)24-31-25-33(49)32(45)26-47(31)37-36(58-40(52)44(8,9)10)35(57-39(51)43(5,6)7)34(28-54-37)56-38(50)42(2,3)4/h13,15-16,19-20,23,26,30-31,34-37H,11-12,14,17-18,21-22,24-25,27-28H2,1-10H3/t30-,31+,34-,35?,36?,37+/m1/s1
InChIKeyXJDPEZPRMXSYGZ-CSUXSTPWSA-N
XLogP7.90
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.46
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 134845160) is [(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is CCCCC[C@H](C[C@H]1CC(=O)C(Cl)=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(CCCC=O)C(=O)OCc1ccccc1.
What is the InChIKey of [(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is XJDPEZPRMXSYGZ-CSUXSTPWSA-N. The full InChI is InChI=1S/C44H65ClN2O11/c1-11-12-14-21-30(46(22-17-18-23-48)41(53)55-27-29-19-15-13-16-20-29)24-31-25-33(49)32(45)26-47(31)37-36(58-40(52)44(8,9)10)35(57-39(51)43(5,6)7)34(28-54-37)56-38(50)42(2,3)4/h13,15-16,19-20,23,26,30-31,34-37H,11-12,14,17-18,21-22,24-25,27-28H2,1-10H3/t30-,31+,34-,35?,36?,37+/m1/s1.
What are the key properties of [(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 833.46 g/mol, XLogP of 7.90, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[(2S)-5-chloro-4-oxo-2-[(2R)-2-[4-oxobutyl(phenylmethoxycarbonyl)amino]heptyl]-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134845160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).