lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide

C48H61Cl4LiN8O7 — CID 167667807

IUPAClithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide
SMILESCC(C)(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N.CCOC(=O)CC(=O)N1C[C@H](CC(C)(C)C)N(c2ncc(Cl)cc2N)[C@H](c2ccc(Cl)cc2)C1.[Li+].[OH-]
InChIInChI=1S/C25H32Cl2N4O3.C23H28Cl2N4O3.Li.H2O/c1-5-34-23(33)11-22(32)30-14-19(12-25(2,3)4)31(24-20(28)10-18(27)13-29-24)21(15-30)16-6-8-17(26)9-7-16;1-23(2,3)10-17-12-28(20(30)9-21(31)32)13-19(14-4-6-15(24)7-5-14)29(17)22-18(26)8-16(25)11-27-22;;/h6-10,13,19,21H,5,11-12,14-15,28H2,1-4H3;4-8,11,17,19H,9-10,12-13,26H2,1-3H3,(H,31,32);;1H2/q;;+1;/p-1/t19-,21-;17-,19-;;/m00../s1
InChIKeySWWOZJNDBHUQOC-YLQWLJLVSA-M
MW1010.82 g/mol
LogP6.59
Rot. Bonds11

About lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide

lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide (PubChem CID 167667807) has the molecular formula C48H61Cl4LiN8O7 and a molecular weight of 1010.82 g/mol. Its IUPAC name is lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide.

Molecular Properties

Compound Namelithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide
PubChem CID167667807
Molecular FormulaC48H61Cl4LiN8O7
Molecular Weight1010.82 g/mol
Exact Mass1008.36
IUPAC Namelithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide
SMILESCC(C)(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N.CCOC(=O)CC(=O)N1C[C@H](CC(C)(C)C)N(c2ncc(Cl)cc2N)[C@H](c2ccc(Cl)cc2)C1.[Li+].[OH-]
InChIInChI=1S/C25H32Cl2N4O3.C23H28Cl2N4O3.Li.H2O/c1-5-34-23(33)11-22(32)30-14-19(12-25(2,3)4)31(24-20(28)10-18(27)13-29-24)21(15-30)16-6-8-17(26)9-7-16;1-23(2,3)10-17-12-28(20(30)9-21(31)32)13-19(14-4-6-15(24)7-5-14)29(17)22-18(26)8-16(25)11-27-22;;/h6-10,13,19,21H,5,11-12,14-15,28H2,1-4H3;4-8,11,17,19H,9-10,12-13,26H2,1-3H3,(H,31,32);;1H2/q;;+1;/p-1/t19-,21-;17-,19-;;/m00../s1
InChIKeySWWOZJNDBHUQOC-YLQWLJLVSA-M
XLogP6.59
TPSA218.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.82
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide?
The IUPAC name of lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide (CID 167667807) is lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide.
What is the SMILES notation for lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide?
The canonical SMILES for lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide is CC(C)(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N.CCOC(=O)CC(=O)N1C[C@H](CC(C)(C)C)N(c2ncc(Cl)cc2N)[C@H](c2ccc(Cl)cc2)C1.[Li+].[OH-].
What is the InChIKey of lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide?
The InChIKey is SWWOZJNDBHUQOC-YLQWLJLVSA-M. The full InChI is InChI=1S/C25H32Cl2N4O3.C23H28Cl2N4O3.Li.H2O/c1-5-34-23(33)11-22(32)30-14-19(12-25(2,3)4)31(24-20(28)10-18(27)13-29-24)21(15-30)16-6-8-17(26)9-7-16;1-23(2,3)10-17-12-28(20(30)9-21(31)32)13-19(14-4-6-15(24)7-5-14)29(17)22-18(26)8-16(25)11-27-22;;/h6-10,13,19,21H,5,11-12,14-15,28H2,1-4H3;4-8,11,17,19H,9-10,12-13,26H2,1-3H3,(H,31,32);;1H2/q;;+1;/p-1/t19-,21-;17-,19-;;/m00../s1.
What are the key properties of lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide?
lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide has a molecular weight of 1010.82 g/mol, XLogP of 6.59, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide is sourced from PubChem (CID 167667807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).