lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide

C63H77Cl4LiN10O15 — CID 160581595

IUPAClithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide
SMILESCC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCNC(=O)OC(C)(C)C.[Li+].[OH-]
InChIInChI=1S/C32H39Cl2N5O7.C31H37Cl2N5O7.Li.H2O/c1-32(2,3)46-31(44)36-14-13-25(40)39-21-11-7-19(8-12-21)27(39)29(42)38-24(30(43)45-4)15-18-5-9-20(10-6-18)37-28(41)26-22(33)16-35-17-23(26)34;1-31(2,3)45-30(44)35-13-12-24(39)38-20-10-6-18(7-11-20)26(38)28(41)37-23(29(42)43)14-17-4-8-19(9-5-17)36-27(40)25-21(32)15-34-16-22(25)33;;/h5-6,9-10,16-17,19,21,24,27H,7-8,11-15H2,1-4H3,(H,36,44)(H,37,41)(H,38,42);4-5,8-9,15-16,18,20,23,26H,6-7,10-14H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43);;1H2/q;;+1;/p-1/t19?,21?,24-,27?;18?,20?,23-,26?;;/m00../s1
InChIKeyRBVXRNVWEMKMQB-ZVEQNFFDSA-M
MW1363.12 g/mol
LogP5.79
Rot. Bonds20

About lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide

lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide (PubChem CID 160581595) has the molecular formula C63H77Cl4LiN10O15 and a molecular weight of 1363.12 g/mol. Its IUPAC name is lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-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-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide
PubChem CID160581595
Molecular FormulaC63H77Cl4LiN10O15
Molecular Weight1363.12 g/mol
Exact Mass1360.45
IUPAC Namelithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide
SMILESCC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCNC(=O)OC(C)(C)C.[Li+].[OH-]
InChIInChI=1S/C32H39Cl2N5O7.C31H37Cl2N5O7.Li.H2O/c1-32(2,3)46-31(44)36-14-13-25(40)39-21-11-7-19(8-12-21)27(39)29(42)38-24(30(43)45-4)15-18-5-9-20(10-6-18)37-28(41)26-22(33)16-35-17-23(26)34;1-31(2,3)45-30(44)35-13-12-24(39)38-20-10-6-18(7-11-20)26(38)28(41)37-23(29(42)43)14-17-4-8-19(9-5-17)36-27(40)25-21(32)15-34-16-22(25)33;;/h5-6,9-10,16-17,19,21,24,27H,7-8,11-15H2,1-4H3,(H,36,44)(H,37,41)(H,38,42);4-5,8-9,15-16,18,20,23,26H,6-7,10-14H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43);;1H2/q;;+1;/p-1/t19?,21?,24-,27?;18?,20?,23-,26?;;/m00../s1
InChIKeyRBVXRNVWEMKMQB-ZVEQNFFDSA-M
XLogP5.79
TPSA353.06 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001363.12
LogP ≤ 55.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-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-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide (CID 160581595) is lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-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-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-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-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide is CC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCNC(=O)OC(C)(C)C.[Li+].[OH-].
What is the InChIKey of lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide?
The InChIKey is RBVXRNVWEMKMQB-ZVEQNFFDSA-M. The full InChI is InChI=1S/C32H39Cl2N5O7.C31H37Cl2N5O7.Li.H2O/c1-32(2,3)46-31(44)36-14-13-25(40)39-21-11-7-19(8-12-21)27(39)29(42)38-24(30(43)45-4)15-18-5-9-20(10-6-18)37-28(41)26-22(33)16-35-17-23(26)34;1-31(2,3)45-30(44)35-13-12-24(39)38-20-10-6-18(7-11-20)26(38)28(41)37-23(29(42)43)14-17-4-8-19(9-5-17)36-27(40)25-21(32)15-34-16-22(25)33;;/h5-6,9-10,16-17,19,21,24,27H,7-8,11-15H2,1-4H3,(H,36,44)(H,37,41)(H,38,42);4-5,8-9,15-16,18,20,23,26H,6-7,10-14H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43);;1H2/q;;+1;/p-1/t19?,21?,24-,27?;18?,20?,23-,26?;;/m00../s1.
What are the key properties of lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide?
lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide has a molecular weight of 1363.12 g/mol, XLogP of 5.79, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid;methyl (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate;hydroxide is sourced from PubChem (CID 160581595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).