lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide

C60H77F4LiN4O15 — CID 157116241

IUPAClithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide
SMILESCCOC(=O)C(CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)NC(=O)OCc1ccccc1.CC[C@H]1O[C@H](C(F)(F)CC(NC(=O)OCc2ccccc2)C(=O)O)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@H]1C.[Li+].[OH-]
InChIInChI=1S/C31H40F2N2O7.C29H36F2N2O7.Li.H2O/c1-5-25-20(3)27(40-18-22-13-9-7-10-14-22)26(34-21(4)36)28(42-25)31(32,33)17-24(29(37)39-6-2)35-30(38)41-19-23-15-11-8-12-16-23;1-4-23-18(2)25(38-16-20-11-7-5-8-12-20)24(32-19(3)34)26(40-23)29(30,31)15-22(27(35)36)33-28(37)39-17-21-13-9-6-10-14-21;;/h7-16,20,24-28H,5-6,17-19H2,1-4H3,(H,34,36)(H,35,38);5-14,18,22-26H,4,15-17H2,1-3H3,(H,32,34)(H,33,37)(H,35,36);;1H2/q;;+1;/p-1/t20?,24?,25-,26-,27+,28+;18-,22?,23+,24+,25-,26-;;/m10../s1
InChIKeyAHLAJWHLQMFWIL-DHSPXTQNSA-M
MW1177.22 g/mol
LogP5.90
Rot. Bonds25

About lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide

lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide (PubChem CID 157116241) has the molecular formula C60H77F4LiN4O15 and a molecular weight of 1177.22 g/mol. Its IUPAC name is lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide.

Molecular Properties

Compound Namelithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide
PubChem CID157116241
Molecular FormulaC60H77F4LiN4O15
Molecular Weight1177.22 g/mol
Exact Mass1176.55
IUPAC Namelithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide
SMILESCCOC(=O)C(CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)NC(=O)OCc1ccccc1.CC[C@H]1O[C@H](C(F)(F)CC(NC(=O)OCc2ccccc2)C(=O)O)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@H]1C.[Li+].[OH-]
InChIInChI=1S/C31H40F2N2O7.C29H36F2N2O7.Li.H2O/c1-5-25-20(3)27(40-18-22-13-9-7-10-14-22)26(34-21(4)36)28(42-25)31(32,33)17-24(29(37)39-6-2)35-30(38)41-19-23-15-11-8-12-16-23;1-4-23-18(2)25(38-16-20-11-7-5-8-12-20)24(32-19(3)34)26(40-23)29(30,31)15-22(27(35)36)33-28(37)39-17-21-13-9-6-10-14-21;;/h7-16,20,24-28H,5-6,17-19H2,1-4H3,(H,34,36)(H,35,38);5-14,18,22-26H,4,15-17H2,1-3H3,(H,32,34)(H,33,37)(H,35,36);;1H2/q;;+1;/p-1/t20?,24?,25-,26-,27+,28+;18-,22?,23+,24+,25-,26-;;/m10../s1
InChIKeyAHLAJWHLQMFWIL-DHSPXTQNSA-M
XLogP5.90
TPSA265.38 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.22
LogP ≤ 55.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide with MolForge

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Related Compounds

ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410113
N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
CID 157417521
4,4-difluoro-4-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 57410838
(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 57410589
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876
1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroacetate
CID 157419233
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448

Frequently Asked Questions

What is the IUPAC name of lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide?
The IUPAC name of lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide (CID 157116241) is lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide.
What is the SMILES notation for lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide?
The canonical SMILES for lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide is CCOC(=O)C(CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)NC(=O)OCc1ccccc1.CC[C@H]1O[C@H](C(F)(F)CC(NC(=O)OCc2ccccc2)C(=O)O)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@H]1C.[Li+].[OH-].
What is the InChIKey of lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide?
The InChIKey is AHLAJWHLQMFWIL-DHSPXTQNSA-M. The full InChI is InChI=1S/C31H40F2N2O7.C29H36F2N2O7.Li.H2O/c1-5-25-20(3)27(40-18-22-13-9-7-10-14-22)26(34-21(4)36)28(42-25)31(32,33)17-24(29(37)39-6-2)35-30(38)41-19-23-15-11-8-12-16-23;1-4-23-18(2)25(38-16-20-11-7-5-8-12-20)24(32-19(3)34)26(40-23)29(30,31)15-22(27(35)36)33-28(37)39-17-21-13-9-6-10-14-21;;/h7-16,20,24-28H,5-6,17-19H2,1-4H3,(H,34,36)(H,35,38);5-14,18,22-26H,4,15-17H2,1-3H3,(H,32,34)(H,33,37)(H,35,36);;1H2/q;;+1;/p-1/t20?,24?,25-,26-,27+,28+;18-,22?,23+,24+,25-,26-;;/m10../s1.
What are the key properties of lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide?
lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide has a molecular weight of 1177.22 g/mol, XLogP of 5.90, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide is sourced from PubChem (CID 157116241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).