lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate

C103H76KLiN16O16 — CID 161082987

IUPAClithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
SMILESC#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)OC)c2)cc1.C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)OCC)c2)cc1.C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)[O-])c2)cc1.C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)[O-])c2)cc1.[K+].[Li+]
InChIInChI=1S/C27H22N4O4.C26H20N4O4.2C25H18N4O4.K.Li/c1-4-18-7-11-21(12-8-18)28-26(33)30-23-15-20(25(32)35-6-3)16-24(17-23)31-27(34)29-22-13-9-19(5-2)10-14-22;1-4-17-6-10-20(11-7-17)27-25(32)29-22-14-19(24(31)34-3)15-23(16-22)30-26(33)28-21-12-8-18(5-2)9-13-21;2*1-3-16-5-9-19(10-6-16)26-24(32)28-21-13-18(23(30)31)14-22(15-21)29-25(33)27-20-11-7-17(4-2)8-12-20;;/h1-2,7-17H,6H2,3H3,(H2,28,30,33)(H2,29,31,34);1-2,6-16H,3H3,(H2,27,29,32)(H2,28,30,33);2*1-2,5-15H,(H,30,31)(H2,26,28,32)(H2,27,29,33);;/q;;;;2*+1/p-2
InChIKeyUGDMJZJORSPFAC-UHFFFAOYSA-L
MW1839.88 g/mol
LogP10.45
Rot. Bonds21

About lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate

lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate (PubChem CID 161082987) has the molecular formula C103H76KLiN16O16 and a molecular weight of 1839.88 g/mol. Its IUPAC name is lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namelithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
PubChem CID161082987
Molecular FormulaC103H76KLiN16O16
Molecular Weight1839.88 g/mol
Exact Mass1838.54
IUPAC Namelithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
SMILESC#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)OC)c2)cc1.C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)OCC)c2)cc1.C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)[O-])c2)cc1.C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)[O-])c2)cc1.[K+].[Li+]
InChIInChI=1S/C27H22N4O4.C26H20N4O4.2C25H18N4O4.K.Li/c1-4-18-7-11-21(12-8-18)28-26(33)30-23-15-20(25(32)35-6-3)16-24(17-23)31-27(34)29-22-13-9-19(5-2)10-14-22;1-4-17-6-10-20(11-7-17)27-25(32)29-22-14-19(24(31)34-3)15-23(16-22)30-26(33)28-21-12-8-18(5-2)9-13-21;2*1-3-16-5-9-19(10-6-16)26-24(32)28-21-13-18(23(30)31)14-22(15-21)29-25(33)27-20-11-7-17(4-2)8-12-20;;/h1-2,7-17H,6H2,3H3,(H2,28,30,33)(H2,29,31,34);1-2,6-16H,3H3,(H2,27,29,32)(H2,28,30,33);2*1-2,5-15H,(H,30,31)(H2,26,28,32)(H2,27,29,33);;/q;;;;2*+1/p-2
InChIKeyUGDMJZJORSPFAC-UHFFFAOYSA-L
XLogP10.45
TPSA461.90 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001839.88
LogP ≤ 510.45
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate 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

dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate
CID 59499610
butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 59499602
lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
CID 59499694
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
(3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 59499531
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
CID 101480654
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]benzoate
CID 108992396
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702

Frequently Asked Questions

What is the IUPAC name of lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
The IUPAC name of lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate (CID 161082987) is lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
The canonical SMILES for lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate is C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)OC)c2)cc1.C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)OCC)c2)cc1.C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)[O-])c2)cc1.C#Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(C#C)cc3)cc(C(=O)[O-])c2)cc1.[K+].[Li+].
What is the InChIKey of lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
The InChIKey is UGDMJZJORSPFAC-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H22N4O4.C26H20N4O4.2C25H18N4O4.K.Li/c1-4-18-7-11-21(12-8-18)28-26(33)30-23-15-20(25(32)35-6-3)16-24(17-23)31-27(34)29-22-13-9-19(5-2)10-14-22;1-4-17-6-10-20(11-7-17)27-25(32)29-22-14-19(24(31)34-3)15-23(16-22)30-26(33)28-21-12-8-18(5-2)9-13-21;2*1-3-16-5-9-19(10-6-16)26-24(32)28-21-13-18(23(30)31)14-22(15-21)29-25(33)27-20-11-7-17(4-2)8-12-20;;/h1-2,7-17H,6H2,3H3,(H2,28,30,33)(H2,29,31,34);1-2,6-16H,3H3,(H2,27,29,32)(H2,28,30,33);2*1-2,5-15H,(H,30,31)(H2,26,28,32)(H2,27,29,33);;/q;;;;2*+1/p-2.
What are the key properties of lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate?
lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate has a molecular weight of 1839.88 g/mol, XLogP of 10.45, 21 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 161082987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).