lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate

C37H46LiN5O9 — CID 118704791

About lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate

lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate (PubChem CID 118704791) has the molecular formula C37H46LiN5O9 and a molecular weight of 711.74 g/mol. Its IUPAC name is lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate.

Molecular Properties

• Compound Name: lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate
• PubChem CID: 118704791
• Molecular Formula: C37H46LiN5O9
• Molecular Weight: 711.74 g/mol
• Exact Mass: 711.35
• IUPAC Name: lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate
• SMILES: COc1ccc(CN(C(=O)[C@H](Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)[O-].O.O.[Li+]
• InChI: InChI=1S/C37H43N5O7.Li.2H2O/c1-21-15-26(32(38)43)16-22(2)27(21)18-29(41-36(47)49-37(4,5)6)34(44)42(20-24-13-14-31(48-7)28(17-24)35(45)46)23(3)33-39-19-30(40-33)25-11-9-8-10-12-25;;;/h8-17,19,23,29H,18,20H2,1-7H3,(H2,38,43)(H,39,40)(H,41,47)(H,45,46);;2*1H2/q;+1;;/p-1/t23-,29-;;;/m0.../s1
• InChIKey: NSGGLVPIDAWLEH-KOCLJNBHSA-M
• XLogP: -0.26
• TPSA: 242.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.74
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate?

The IUPAC name of lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate (CID 118704791) is lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate.

What is the SMILES notation for lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate?

The canonical SMILES for lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate is COc1ccc(CN(C(=O)[C@H](Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)[O-].O.O.[Li+].

What is the InChIKey of lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate?

The InChIKey is NSGGLVPIDAWLEH-KOCLJNBHSA-M. The full InChI is InChI=1S/C37H43N5O7.Li.2H2O/c1-21-15-26(32(38)43)16-22(2)27(21)18-29(41-36(47)49-37(4,5)6)34(44)42(20-24-13-14-31(48-7)28(17-24)35(45)46)23(3)33-39-19-30(40-33)25-11-9-8-10-12-25;;;/h8-17,19,23,29H,18,20H2,1-7H3,(H2,38,43)(H,39,40)(H,41,47)(H,45,46);;2*1H2/q;+1;;/p-1/t23-,29-;;;/m0.../s1.

What are the key properties of lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate?

lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate has a molecular weight of 711.74 g/mol, XLogP of -0.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate is sourced from PubChem (CID 118704791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).