CID 164981375

C80H99F10LiN4O10S2 — CID 164981375

IUPAC—
SMILESCCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C)cc1=O)c1c(F)c(-c2c(C)ccc(C3CC3)c2C)cc(C(F)(F)F)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c2c(F)c(-c3c(C)ccc(C4CC4)c3C)cc(C(F)(F)F)c2F)cc1CCN1CCC1.S.S.[Li+].[O-]O
InChIInChI=1S/C41H49F5N2O4.C39H45F5N2O4.Li.H2O2.2H2S/c1-7-52-36(51)20-29(19-34(49)33(17-23(2)3)48-22-28(25(5)18-35(48)50)13-16-47-14-8-15-47)38-39(42)31(21-32(40(38)43)41(44,45)46)37-24(4)9-12-30(26(37)6)27-10-11-27;1-21(2)15-31(46-20-26(23(4)16-33(46)48)11-14-45-12-6-13-45)32(47)17-27(18-34(49)50)36-37(40)29(19-30(38(36)41)39(42,43)44)35-22(3)7-10-28(24(35)5)25-8-9-25;;1-2;;/h9,12,18,21-23,27,29,33H,7-8,10-11,13-17,19-20H2,1-6H3;7,10,16,19-21,25,27,31H,6,8-9,11-15,17-18H2,1-5H3,(H,49,50);;1-2H;2*1H2/q;;+1;;;/p-1/t29-,33?;27-,31?;;;;/m00..../s1
InChIKeyFNPOELZJTSIKGC-YXSGQIQQSA-M
MW1537.74 g/mol
LogP13.86
Rot. Bonds29

About CID 164981375

CID 164981375 (PubChem CID 164981375) has the molecular formula C80H99F10LiN4O10S2 and a molecular weight of 1537.74 g/mol.

Molecular Properties

Compound NameCID 164981375
PubChem CID164981375
Molecular FormulaC80H99F10LiN4O10S2
Molecular Weight1537.74 g/mol
Exact Mass1536.68
IUPAC Name—
SMILESCCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C)cc1=O)c1c(F)c(-c2c(C)ccc(C3CC3)c2C)cc(C(F)(F)F)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c2c(F)c(-c3c(C)ccc(C4CC4)c3C)cc(C(F)(F)F)c2F)cc1CCN1CCC1.S.S.[Li+].[O-]O
InChIInChI=1S/C41H49F5N2O4.C39H45F5N2O4.Li.H2O2.2H2S/c1-7-52-36(51)20-29(19-34(49)33(17-23(2)3)48-22-28(25(5)18-35(48)50)13-16-47-14-8-15-47)38-39(42)31(21-32(40(38)43)41(44,45)46)37-24(4)9-12-30(26(37)6)27-10-11-27;1-21(2)15-31(46-20-26(23(4)16-33(46)48)11-14-45-12-6-13-45)32(47)17-27(18-34(49)50)36-37(40)29(19-30(38(36)41)39(42,43)44)35-22(3)7-10-28(24(35)5)25-8-9-25;;1-2;;/h9,12,18,21-23,27,29,33H,7-8,10-11,13-17,19-20H2,1-6H3;7,10,16,19-21,25,27,31H,6,8-9,11-15,17-18H2,1-5H3,(H,49,50);;1-2H;2*1H2/q;;+1;;;/p-1/t29-,33?;27-,31?;;;;/m00..../s1
InChIKeyFNPOELZJTSIKGC-YXSGQIQQSA-M
XLogP13.86
TPSA191.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.74
LogP ≤ 513.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze CID 164981375 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;(3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[3-(4-cyclopropyl-3-fluoro-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[3-(4-cyclopropyl-3-fluoro-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoate;sulfane;hydroxide
CID 165101507
(3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane
CID 164986775
ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate
CID 164988337
lithium;(3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[3-(dimethylamino)propyl]-4-methyl-2-oxo-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane;hydroxide;hydrate
CID 165109670
CID 165064782
CID 165064782
2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane
CID 165049835
ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate
CID 165049836
ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
CID 160965938
lithium;ethyl (3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;(3S)-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-6-[5-[2-(3-methoxyazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid;hydroxide;hydrate
CID 158546000
(3S)-6-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-8-methyl-5-oxononanoic acid
CID 165093008
(3S)-6-[5-[3-(azetidin-1-yl)propyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid
CID 164956480
(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 165054691

Frequently Asked Questions

What is the IUPAC name of CID 164981375?
The IUPAC name of CID 164981375 (CID 164981375) is not available.
What is the SMILES notation for CID 164981375?
The canonical SMILES for CID 164981375 is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C)cc1=O)c1c(F)c(-c2c(C)ccc(C3CC3)c2C)cc(C(F)(F)F)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c2c(F)c(-c3c(C)ccc(C4CC4)c3C)cc(C(F)(F)F)c2F)cc1CCN1CCC1.S.S.[Li+].[O-]O.
What is the InChIKey of CID 164981375?
The InChIKey is FNPOELZJTSIKGC-YXSGQIQQSA-M. The full InChI is InChI=1S/C41H49F5N2O4.C39H45F5N2O4.Li.H2O2.2H2S/c1-7-52-36(51)20-29(19-34(49)33(17-23(2)3)48-22-28(25(5)18-35(48)50)13-16-47-14-8-15-47)38-39(42)31(21-32(40(38)43)41(44,45)46)37-24(4)9-12-30(26(37)6)27-10-11-27;1-21(2)15-31(46-20-26(23(4)16-33(46)48)11-14-45-12-6-13-45)32(47)17-27(18-34(49)50)36-37(40)29(19-30(38(36)41)39(42,43)44)35-22(3)7-10-28(24(35)5)25-8-9-25;;1-2;;/h9,12,18,21-23,27,29,33H,7-8,10-11,13-17,19-20H2,1-6H3;7,10,16,19-21,25,27,31H,6,8-9,11-15,17-18H2,1-5H3,(H,49,50);;1-2H;2*1H2/q;;+1;;;/p-1/t29-,33?;27-,31?;;;;/m00..../s1.
What are the key properties of CID 164981375?
CID 164981375 has a molecular weight of 1537.74 g/mol, XLogP of 13.86, 29 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164981375 is sourced from PubChem (CID 164981375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).