lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide

C64H84Cl3F2LiN10O14 — CID 160598054

About lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide

lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide (PubChem CID 160598054) has the molecular formula C64H84Cl3F2LiN10O14 and a molecular weight of 1368.73 g/mol. Its IUPAC name is lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide
• PubChem CID: 160598054
• Molecular Formula: C64H84Cl3F2LiN10O14
• Molecular Weight: 1368.73 g/mol
• Exact Mass: 1366.54
• IUPAC Name: lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide
• SMILES: CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)c(F)c2n1.CC(C)[C@H](NC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)O)nc2c1F)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.[Li+].[OH-]
• InChI: InChI=1S/C34H43Cl3FN5O7.C30H40FN5O6.Li.H2O/c1-18(2)27(29(45)39-19(3)30(46)43-16-8-9-25(42-43)31(47)49-17-34(35,36)37)41-32(48)33(6,7)15-14-22-10-11-23-12-13-24(20(4)50-21(5)44)40-28(23)26(22)38;1-16(2)24(26(38)32-17(3)27(39)36-15-7-8-22(35-36)28(40)41)34-29(42)30(5,6)14-13-19-9-10-20-11-12-21(18(4)37)33-25(20)23(19)31;;/h10-15,18-20,25,27,42H,8-9,16-17H2,1-7H3,(H,39,45)(H,41,48);9-14,16-18,22,24,35,37H,7-8,15H2,1-6H3,(H,32,38)(H,34,42)(H,40,41);;1H2/q;;+1;/p-1/b15-14+;14-13+;;/t19-,20+,25-,27-;17-,18+,22-,24-;;/m00../s1
• InChIKey: RDXAXKGFRDZGHM-PSZAJAGRSA-M
• XLogP: 4.61
• TPSA: 346.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide?

The IUPAC name of lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide (CID 160598054) is lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide.

What is the SMILES notation for lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide?

The canonical SMILES for lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide is CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)c(F)c2n1.CC(C)[C@H](NC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)O)nc2c1F)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.[Li+].[OH-].

What is the InChIKey of lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide?

The InChIKey is RDXAXKGFRDZGHM-PSZAJAGRSA-M. The full InChI is InChI=1S/C34H43Cl3FN5O7.C30H40FN5O6.Li.H2O/c1-18(2)27(29(45)39-19(3)30(46)43-16-8-9-25(42-43)31(47)49-17-34(35,36)37)41-32(48)33(6,7)15-14-22-10-11-23-12-13-24(20(4)50-21(5)44)40-28(23)26(22)38;1-16(2)24(26(38)32-17(3)27(39)36-15-7-8-22(35-36)28(40)41)34-29(42)30(5,6)14-13-19-9-10-20-11-12-21(18(4)37)33-25(20)23(19)31;;/h10-15,18-20,25,27,42H,8-9,16-17H2,1-7H3,(H,39,45)(H,41,48);9-14,16-18,22,24,35,37H,7-8,15H2,1-6H3,(H,32,38)(H,34,42)(H,40,41);;1H2/q;;+1;/p-1/b15-14+;14-13+;;/t19-,20+,25-,27-;17-,18+,22-,24-;;/m00../s1.

What are the key properties of lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide?

lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide has a molecular weight of 1368.73 g/mol, XLogP of 4.61, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[8-fluoro-2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]-8-fluoroquinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydroxide is sourced from PubChem (CID 160598054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).