lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide

C96H102Cl6LiN15O18 — CID 157388662

IUPAClithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Nc1ccc(C)cc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@H]1NC2CCC1CC2.COO.Cc1ccc(N=C=O)cc1.Cc1ccc(NC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1.[Li+].[OH-]
InChIInChI=1S/C32H33Cl2N5O5.C31H31Cl2N5O5.C24H26Cl2N4O4.C8H7NO.CH4O2.Li.H2O/c1-18-3-9-22(10-4-18)37-32(43)39-23-13-7-20(8-14-23)28(39)30(41)38-26(31(42)44-2)15-19-5-11-21(12-6-19)36-29(40)27-24(33)16-35-17-25(27)34;1-17-2-8-21(9-3-17)36-31(43)38-22-12-6-19(7-13-22)27(38)29(40)37-25(30(41)42)14-18-4-10-20(11-5-18)35-28(39)26-23(32)15-34-16-24(26)33;1-34-24(33)19(30-23(32)21-14-4-8-15(28-21)9-5-14)10-13-2-6-16(7-3-13)29-22(31)20-17(25)11-27-12-18(20)26;1-7-2-4-8(5-3-7)9-6-10;1-3-2;;/h3-6,9-12,16-17,20,23,26,28H,7-8,13-15H2,1-2H3,(H,36,40)(H,37,43)(H,38,41);2-5,8-11,15-16,19,22,25,27H,6-7,12-14H2,1H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32);2-5H,1H3;2H,1H3;;1H2/q;;;;;+1;/p-1/t20?,23?,26-,28-;19?,22?,25-,27-;14?,15?,19-,21-;;;;/m000..../s1
InChIKeyBLSVNDZLHBRLIU-GKWGXDEHSA-M
MW1973.62 g/mol
LogP13.43
Rot. Bonds24

About lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide

lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide (PubChem CID 157388662) has the molecular formula C96H102Cl6LiN15O18 and a molecular weight of 1973.62 g/mol. Its IUPAC name is lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide.

Molecular Properties

Compound Namelithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide
PubChem CID157388662
Molecular FormulaC96H102Cl6LiN15O18
Molecular Weight1973.62 g/mol
Exact Mass1969.58
IUPAC Namelithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Nc1ccc(C)cc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@H]1NC2CCC1CC2.COO.Cc1ccc(N=C=O)cc1.Cc1ccc(NC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1.[Li+].[OH-]
InChIInChI=1S/C32H33Cl2N5O5.C31H31Cl2N5O5.C24H26Cl2N4O4.C8H7NO.CH4O2.Li.H2O/c1-18-3-9-22(10-4-18)37-32(43)39-23-13-7-20(8-14-23)28(39)30(41)38-26(31(42)44-2)15-19-5-11-21(12-6-19)36-29(40)27-24(33)16-35-17-25(27)34;1-17-2-8-21(9-3-17)36-31(43)38-22-12-6-19(7-13-22)27(38)29(40)37-25(30(41)42)14-18-4-10-20(11-5-18)35-28(39)26-23(32)15-34-16-24(26)33;1-34-24(33)19(30-23(32)21-14-4-8-15(28-21)9-5-14)10-13-2-6-16(7-3-13)29-22(31)20-17(25)11-27-12-18(20)26;1-7-2-4-8(5-3-7)9-6-10;1-3-2;;/h3-6,9-12,16-17,20,23,26,28H,7-8,13-15H2,1-2H3,(H,36,40)(H,37,43)(H,38,41);2-5,8-11,15-16,19,22,25,27H,6-7,12-14H2,1H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32);2-5H,1H3;2H,1H3;;1H2/q;;;;;+1;/p-1/t20?,23?,26-,28-;19?,22?,25-,27-;14?,15?,19-,21-;;;;/m000..../s1
InChIKeyBLSVNDZLHBRLIU-GKWGXDEHSA-M
XLogP13.43
TPSA468.77 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001973.62
LogP ≤ 513.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide with MolForge

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Related Compounds

Azabicyclo[2.2.2]octane derivative, 27
CID 23647458
Azabicyclo[2.2.2]octane derivative, 38
CID 23647468
Azabicyclo[2.2.2]octane derivative, 28
CID 11714271
Azabicyclo[2.2.2]octane derivative, 24
CID 23647455
Azabicyclo[2.2.2]octane derivative, 45
CID 23647475
Azabicyclo[2.2.2]octane derivative, 47
CID 23647477
Azabicyclo[2.2.2]octane derivative, 50
CID 23644709
Azabicyclo[2.2.2]octane derivative, 16
CID 23647447
Azabicyclo[2.2.2]octane derivative, 17
CID 23647448
Azabicyclo[2.2.2]octane derivative, 18
CID 23647449
Azabicyclo[2.2.2]octane derivative, 19
CID 23647450
Azabicyclo[2.2.2]octane derivative, 20
CID 23647451

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide?
The IUPAC name of lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide (CID 157388662) is lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide.
What is the SMILES notation for lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide?
The canonical SMILES for lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Nc1ccc(C)cc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@H]1NC2CCC1CC2.COO.Cc1ccc(N=C=O)cc1.Cc1ccc(NC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1.[Li+].[OH-].
What is the InChIKey of lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide?
The InChIKey is BLSVNDZLHBRLIU-GKWGXDEHSA-M. The full InChI is InChI=1S/C32H33Cl2N5O5.C31H31Cl2N5O5.C24H26Cl2N4O4.C8H7NO.CH4O2.Li.H2O/c1-18-3-9-22(10-4-18)37-32(43)39-23-13-7-20(8-14-23)28(39)30(41)38-26(31(42)44-2)15-19-5-11-21(12-6-19)36-29(40)27-24(33)16-35-17-25(27)34;1-17-2-8-21(9-3-17)36-31(43)38-22-12-6-19(7-13-22)27(38)29(40)37-25(30(41)42)14-18-4-10-20(11-5-18)35-28(39)26-23(32)15-34-16-24(26)33;1-34-24(33)19(30-23(32)21-14-4-8-15(28-21)9-5-14)10-13-2-6-16(7-3-13)29-22(31)20-17(25)11-27-12-18(20)26;1-7-2-4-8(5-3-7)9-6-10;1-3-2;;/h3-6,9-12,16-17,20,23,26,28H,7-8,13-15H2,1-2H3,(H,36,40)(H,37,43)(H,38,41);2-5,8-11,15-16,19,22,25,27H,6-7,12-14H2,1H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42);2-3,6-7,11-12,14-15,19,21,28H,4-5,8-10H2,1H3,(H,29,31)(H,30,32);2-5H,1H3;2H,1H3;;1H2/q;;;;;+1;/p-1/t20?,23?,26-,28-;19?,22?,25-,27-;14?,15?,19-,21-;;;;/m000..../s1.
What are the key properties of lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide?
lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide has a molecular weight of 1973.62 g/mol, XLogP of 13.43, 24 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;hydroperoxymethane;1-isocyanato-4-methylbenzene;methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-[(4-methylphenyl)carbamoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide is sourced from PubChem (CID 157388662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).