lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide

C45H65LiN6O7S2 — CID 159525325

About lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide

lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide (PubChem CID 159525325) has the molecular formula C45H65LiN6O7S2 and a molecular weight of 873.12 g/mol. Its IUPAC name is lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide.

Molecular Properties

• Compound Name: lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide
• PubChem CID: 159525325
• Molecular Formula: C45H65LiN6O7S2
• Molecular Weight: 873.12 g/mol
• Exact Mass: 872.45
• IUPAC Name: lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide
• SMILES: CN1CCCn2c(-c3ccccc3)nc(C(=O)C[C@H](C(=O)O)C(C)(C)C)c2C1.COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C.S.S.[Li+].[OH-]
• InChI: InChI=1S/C23H31N3O3.C22H29N3O3.Li.H2O.2H2S/c1-23(2,3)17(22(28)29-5)14-19(27)20-18-15-25(4)12-9-13-26(18)21(24-20)16-10-7-6-8-11-16;1-22(2,3)16(21(27)28)13-18(26)19-17-14-24(4)11-8-12-25(17)20(23-19)15-9-6-5-7-10-15;;;;/h6-8,10-11,17H,9,12-15H2,1-5H3;5-7,9-10,16H,8,11-14H2,1-4H3,(H,27,28);;3*1H2/q;;+1;;;/p-1/t17-;16-;;;;/m11..../s1
• InChIKey: MCHSQRUNOUHGPN-BLAXYHRASA-M
• XLogP: 4.55
• TPSA: 169.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.12
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide?

The IUPAC name of lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide (CID 159525325) is lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide.

What is the SMILES notation for lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide?

The canonical SMILES for lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide is CN1CCCn2c(-c3ccccc3)nc(C(=O)C[C@H](C(=O)O)C(C)(C)C)c2C1.COC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(C)(C)C.S.S.[Li+].[OH-].

What is the InChIKey of lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide?

The InChIKey is MCHSQRUNOUHGPN-BLAXYHRASA-M. The full InChI is InChI=1S/C23H31N3O3.C22H29N3O3.Li.H2O.2H2S/c1-23(2,3)17(22(28)29-5)14-19(27)20-18-15-25(4)12-9-13-26(18)21(24-20)16-10-7-6-8-11-16;1-22(2,3)16(21(27)28)13-18(26)19-17-14-24(4)11-8-12-25(17)20(23-19)15-9-6-5-7-10-15;;;;/h6-8,10-11,17H,9,12-15H2,1-5H3;5-7,9-10,16H,8,11-14H2,1-4H3,(H,27,28);;3*1H2/q;;+1;;;/p-1/t17-;16-;;;;/m11..../s1.

What are the key properties of lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide?

lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide has a molecular weight of 873.12 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoic acid;methyl (2S)-3,3-dimethyl-2-[2-(8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)-2-oxoethyl]butanoate;sulfane;hydroxide is sourced from PubChem (CID 159525325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).