lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide

C87H125Cl5FLiN16O11S4 — CID 160879884

About lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide

lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide (PubChem CID 160879884) has the molecular formula C87H125Cl5FLiN16O11S4 and a molecular weight of 1903.54 g/mol. Its IUPAC name is lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide.

Molecular Properties

• Compound Name: lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide
• PubChem CID: 160879884
• Molecular Formula: C87H125Cl5FLiN16O11S4
• Molecular Weight: 1903.54 g/mol
• Exact Mass: 1899.72
• IUPAC Name: lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide
• SMILES: CC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c(N)c1.CC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2nc(Cl)ns2)c1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nc(Cl)ns1)C1CCOCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nc(Cl)ns1)C1CCOCC1.Clc1nsc(Cl)n1.[2H]CF.[Li+].[OH-]
• InChI: InChI=1S/C22H31ClN4O2S.2C21H29ClN4O3S.C20H32N2O2.C2Cl2N2S.CH3F.Li.H2O/c1-14(2)13-27(18-7-9-29-10-8-18)20-6-5-17(15(3)11-16(4)28)12-19(20)24-22-25-21(23)26-30-22;2*1-13(2)12-26(16-6-8-29-9-7-16)18-5-4-15(14(3)10-19(27)28)11-17(18)23-21-24-20(22)25-30-21;1-14(2)13-22(18-7-9-24-10-8-18)20-6-5-17(12-19(20)21)15(3)11-16(4)23;3-1-5-2(4)7-6-1;1-2;;/h5-6,12,14-15,18H,7-11,13H2,1-4H3,(H,24,25,26);2*4-5,11,13-14,16H,6-10,12H2,1-3H3,(H,27,28)(H,23,24,25);5-6,12,14-15,18H,7-11,13,21H2,1-4H3;;1H3;;1H2/q;;;;;;+1;/p-1/t15-;2*14-;15-;;;;/m1111..../s1/i;;;;;1D
• InChIKey: SMWVVWREPHYGJT-XFXSXBSZSA-M
• XLogP: 19.22
• TPSA: 353.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 34
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1903.54
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide?

The IUPAC name of lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide (CID 160879884) is lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide.

What is the SMILES notation for lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide?

The canonical SMILES for lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide is CC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c(N)c1.CC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2nc(Cl)ns2)c1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nc(Cl)ns1)C1CCOCC1.CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1nc(Cl)ns1)C1CCOCC1.Clc1nsc(Cl)n1.[2H]CF.[Li+].[OH-].

What is the InChIKey of lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide?

The InChIKey is SMWVVWREPHYGJT-XFXSXBSZSA-M. The full InChI is InChI=1S/C22H31ClN4O2S.2C21H29ClN4O3S.C20H32N2O2.C2Cl2N2S.CH3F.Li.H2O/c1-14(2)13-27(18-7-9-29-10-8-18)20-6-5-17(15(3)11-16(4)28)12-19(20)24-22-25-21(23)26-30-22;2*1-13(2)12-26(16-6-8-29-9-7-16)18-5-4-15(14(3)10-19(27)28)11-17(18)23-21-24-20(22)25-30-21;1-14(2)13-22(18-7-9-24-10-8-18)20-6-5-17(12-19(20)21)15(3)11-16(4)23;3-1-5-2(4)7-6-1;1-2;;/h5-6,12,14-15,18H,7-11,13H2,1-4H3,(H,24,25,26);2*4-5,11,13-14,16H,6-10,12H2,1-3H3,(H,27,28)(H,23,24,25);5-6,12,14-15,18H,7-11,13,21H2,1-4H3;;1H3;;1H2/q;;;;;;+1;/p-1/t15-;2*14-;15-;;;;/m1111..../s1/i;;;;;1D;;.

What are the key properties of lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide?

lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide has a molecular weight of 1903.54 g/mol, XLogP of 19.22, 34 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide is sourced from PubChem (CID 160879884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).