lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide

C51H61LiN14O10 — CID 167707015

IUPAClithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide
SMILESCC(=O)c1c(-c2ccc(C(=O)Nc3cccnn3)cc2)nc([C@@H]2CCCCN2C(=O)OC(C)(C)C)n1N.CC(C)(C)OC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccnn3)cc2)c(C(=O)O)n1N.[Li+].[OH-]
InChIInChI=1S/C26H31N7O4.C25H29N7O5.Li.H2O/c1-16(34)22-21(17-10-12-18(13-11-17)24(35)29-20-9-7-14-28-31-20)30-23(33(22)27)19-8-5-6-15-32(19)25(36)37-26(2,3)4;1-25(2,3)37-24(36)31-14-5-4-7-17(31)21-29-19(20(23(34)35)32(21)26)15-9-11-16(12-10-15)22(33)28-18-8-6-13-27-30-18;;/h7,9-14,19H,5-6,8,15,27H2,1-4H3,(H,29,31,35);6,8-13,17H,4-5,7,14,26H2,1-3H3,(H,34,35)(H,28,30,33);;1H2/q;;+1;/p-1/t19-;17-;;/m00../s1
InChIKeyZFZDYOSEZMXOKR-JRQXNQLJSA-M
MW1037.08 g/mol
LogP4.26
Rot. Bonds10

About lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide

lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide (PubChem CID 167707015) has the molecular formula C51H61LiN14O10 and a molecular weight of 1037.08 g/mol. Its IUPAC name is lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide
PubChem CID167707015
Molecular FormulaC51H61LiN14O10
Molecular Weight1037.08 g/mol
Exact Mass1036.49
IUPAC Namelithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide
SMILESCC(=O)c1c(-c2ccc(C(=O)Nc3cccnn3)cc2)nc([C@@H]2CCCCN2C(=O)OC(C)(C)C)n1N.CC(C)(C)OC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccnn3)cc2)c(C(=O)O)n1N.[Li+].[OH-]
InChIInChI=1S/C26H31N7O4.C25H29N7O5.Li.H2O/c1-16(34)22-21(17-10-12-18(13-11-17)24(35)29-20-9-7-14-28-31-20)30-23(33(22)27)19-8-5-6-15-32(19)25(36)37-26(2,3)4;1-25(2,3)37-24(36)31-14-5-4-7-17(31)21-29-19(20(23(34)35)32(21)26)15-9-11-16(12-10-15)22(33)28-18-8-6-13-27-30-18;;/h7,9-14,19H,5-6,8,15,27H2,1-4H3,(H,29,31,35);6,8-13,17H,4-5,7,14,26H2,1-3H3,(H,34,35)(H,28,30,33);;1H2/q;;+1;/p-1/t19-;17-;;/m00../s1
InChIKeyZFZDYOSEZMXOKR-JRQXNQLJSA-M
XLogP4.26
TPSA340.89 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.08
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide with MolForge

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Related Compounds

3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 167631879
3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
CID 175078408
3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
CID 155307490
tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167628852
tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 155307703
tert-butyl 2-[1-amino-5-carbamoyl-4-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155307510
tert-butyl (2S)-2-[1-acetamido-5-acetyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 167687640
tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167652744
3-amino-5-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 167586623
ethyl 3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxylate
CID 155307253
3-amino-2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307263
lithium;3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazole-4-carboxylic acid;tert-butyl (3R)-3-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide
CID 167692158

Frequently Asked Questions

What is the IUPAC name of lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide?
The IUPAC name of lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide (CID 167707015) is lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide.
What is the SMILES notation for lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide?
The canonical SMILES for lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide is CC(=O)c1c(-c2ccc(C(=O)Nc3cccnn3)cc2)nc([C@@H]2CCCCN2C(=O)OC(C)(C)C)n1N.CC(C)(C)OC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccnn3)cc2)c(C(=O)O)n1N.[Li+].[OH-].
What is the InChIKey of lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide?
The InChIKey is ZFZDYOSEZMXOKR-JRQXNQLJSA-M. The full InChI is InChI=1S/C26H31N7O4.C25H29N7O5.Li.H2O/c1-16(34)22-21(17-10-12-18(13-11-17)24(35)29-20-9-7-14-28-31-20)30-23(33(22)27)19-8-5-6-15-32(19)25(36)37-26(2,3)4;1-25(2,3)37-24(36)31-14-5-4-7-17(31)21-29-19(20(23(34)35)32(21)26)15-9-11-16(12-10-15)22(33)28-18-8-6-13-27-30-18;;/h7,9-14,19H,5-6,8,15,27H2,1-4H3,(H,29,31,35);6,8-13,17H,4-5,7,14,26H2,1-3H3,(H,34,35)(H,28,30,33);;1H2/q;;+1;/p-1/t19-;17-;;/m00../s1.
What are the key properties of lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide?
lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide has a molecular weight of 1037.08 g/mol, XLogP of 4.26, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide is sourced from PubChem (CID 167707015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).