lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide

C36H43ClLiN9O12 — CID 158695968

IUPAClithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide
SMILESCCCCCC(NC(=O)c1coc(-c2coc(-c3coc(C([NH3+])CCCCNC(=O)OC(C)(C)C)n3)n2)n1)c1nc(-c2nc(-c3nc(C(=O)O)co3)co2)co1.[Cl-].[Li+].[OH-]
InChIInChI=1S/C36H41N9O11.ClH.Li.H2O/c1-5-6-7-11-20(29-42-24(15-52-29)32-44-25(17-54-32)33-45-26(18-55-33)34(47)48)39-27(46)21-13-51-30(40-21)23-16-53-31(43-23)22-14-50-28(41-22)19(37)10-8-9-12-38-35(49)56-36(2,3)4;;;/h13-20H,5-12,37H2,1-4H3,(H,38,49)(H,39,46)(H,47,48);1H;;1H2/q;;+1;/p-1
InChIKeyRCKVFMUYHDQUBD-UHFFFAOYSA-M
MW836.18 g/mol
LogP-0.16
Rot. Bonds18

About lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide

lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide (PubChem CID 158695968) has the molecular formula C36H43ClLiN9O12 and a molecular weight of 836.18 g/mol. Its IUPAC name is lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide.

Molecular Properties

Compound Namelithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide
PubChem CID158695968
Molecular FormulaC36H43ClLiN9O12
Molecular Weight836.18 g/mol
Exact Mass835.29
IUPAC Namelithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide
SMILESCCCCCC(NC(=O)c1coc(-c2coc(-c3coc(C([NH3+])CCCCNC(=O)OC(C)(C)C)n3)n2)n1)c1nc(-c2nc(-c3nc(C(=O)O)co3)co2)co1.[Cl-].[Li+].[OH-]
InChIInChI=1S/C36H41N9O11.ClH.Li.H2O/c1-5-6-7-11-20(29-42-24(15-52-29)32-44-25(17-54-32)33-45-26(18-55-33)34(47)48)39-27(46)21-13-51-30(40-21)23-16-53-31(43-23)22-14-50-28(41-22)19(37)10-8-9-12-38-35(49)56-36(2,3)4;;;/h13-20H,5-12,37H2,1-4H3,(H,38,49)(H,39,46)(H,47,48);1H;;1H2/q;;+1;/p-1
InChIKeyRCKVFMUYHDQUBD-UHFFFAOYSA-M
XLogP-0.16
TPSA318.55 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide?
The IUPAC name of lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide (CID 158695968) is lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide.
What is the SMILES notation for lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide?
The canonical SMILES for lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide is CCCCCC(NC(=O)c1coc(-c2coc(-c3coc(C([NH3+])CCCCNC(=O)OC(C)(C)C)n3)n2)n1)c1nc(-c2nc(-c3nc(C(=O)O)co3)co2)co1.[Cl-].[Li+].[OH-].
What is the InChIKey of lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide?
The InChIKey is RCKVFMUYHDQUBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H41N9O11.ClH.Li.H2O/c1-5-6-7-11-20(29-42-24(15-52-29)32-44-25(17-54-32)33-45-26(18-55-33)34(47)48)39-27(46)21-13-51-30(40-21)23-16-53-31(43-23)22-14-50-28(41-22)19(37)10-8-9-12-38-35(49)56-36(2,3)4;;;/h13-20H,5-12,37H2,1-4H3,(H,38,49)(H,39,46)(H,47,48);1H;;1H2/q;;+1;/p-1.
What are the key properties of lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide?
lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide has a molecular weight of 836.18 g/mol, XLogP of -0.16, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[1-[4-[4-[4-[1-[4-[4-(4-carboxy-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]hexylcarbamoyl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium;chloride;hydroxide is sourced from PubChem (CID 158695968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).