CID 162199654

C130H160Cl2K4LiN22O28SVWY — CID 162199654

IUPAC—
SMILESC.C#Cc1ccc(-c2cc(C(=O)NNC(=O)OC(C)(C)C)c3cnc(N4CCOCC4)cc3n2)cc1.C#Cc1ccc(-c2cc(C(=O)O)c3cnc(N4CCOCC4)cc3n2)cc1.C1COCCN1.CC(C)(C)OC(=O)NN.CCOC(=O)C(=O)c1cnc(Cl)cc1NC(=O)C(C)(C)C.CCOC(=O)C(=O)c1cnc(N2CCOCC2)cc1NC(=O)C(C)(C)C.COC(=O)[C@@H]1CCCCN1C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NNC(=O)OC(C)(C)C)c4cnc(N5CCOCC5)cc4n3)cc2)c(Cl)c1.O.S.[CH3-].[K+].[K].[K].[K].[Li+].[OH-].[V].[W].[Y]
InChIInChI=1S/C40H41ClN6O7.C26H27N5O4.C21H17N3O3.C18H25N3O5.C14H17ClN2O4.C5H12N2O2.C4H9NO.CH4.CH3.4K.Li.2H2O.H2S.V.W.Y/c1-40(2,3)54-39(51)45-44-36(48)29-22-32(43-33-23-35(42-24-30(29)33)46-17-19-53-20-18-46)27-12-9-25(10-13-27)8-11-26-14-15-28(21-31(26)41)37(49)47-16-6-5-7-34(47)38(50)52-4;1-5-17-6-8-18(9-7-17)21-14-19(24(32)29-30-25(33)35-26(2,3)4)20-16-27-23(15-22(20)28-21)31-10-12-34-13-11-31;1-2-14-3-5-15(6-4-14)18-11-16(21(25)26)17-13-22-20(12-19(17)23-18)24-7-9-27-10-8-24;1-5-26-16(23)15(22)12-11-19-14(21-6-8-25-9-7-21)10-13(12)20-17(24)18(2,3)4;1-5-21-12(19)11(18)8-7-16-10(15)6-9(8)17-13(20)14(2,3)4;1-5(2,3)9-4(8)7-6;1-3-6-4-2-5-1;;;;;;;;;;;;;/h9-10,12-15,21-24,34H,5-7,16-20H2,1-4H3,(H,44,48)(H,45,51);1,6-9,14-16H,10-13H2,2-4H3,(H,29,32)(H,30,33);1,3-6,11-13H,7-10H2,(H,25,26);10-11H,5-9H2,1-4H3,(H,19,20,24);6-7H,5H2,1-4H3,(H,16,17,20);6H2,1-3H3,(H,7,8);5H,1-4H2;1H4;1H3;;;;;;3*1H2;;;/q;;;;;;;;-1;;;;2*+1;;;;;;/p-1/t34-;;;;;;;;;;;;;;;;;;;/m0.................../s1
InChIKeyRHBYZQZBULTAJO-GDQDORAQSA-M
MW3068.83 g/mol
LogP8.78
Rot. Bonds20

About CID 162199654

CID 162199654 (PubChem CID 162199654) has the molecular formula C130H160Cl2K4LiN22O28SVWY and a molecular weight of 3068.83 g/mol.

Molecular Properties

Compound NameCID 162199654
PubChem CID162199654
Molecular FormulaC130H160Cl2K4LiN22O28SVWY
Molecular Weight3068.83 g/mol
Exact Mass3065.76
IUPAC Name—
SMILESC.C#Cc1ccc(-c2cc(C(=O)NNC(=O)OC(C)(C)C)c3cnc(N4CCOCC4)cc3n2)cc1.C#Cc1ccc(-c2cc(C(=O)O)c3cnc(N4CCOCC4)cc3n2)cc1.C1COCCN1.CC(C)(C)OC(=O)NN.CCOC(=O)C(=O)c1cnc(Cl)cc1NC(=O)C(C)(C)C.CCOC(=O)C(=O)c1cnc(N2CCOCC2)cc1NC(=O)C(C)(C)C.COC(=O)[C@@H]1CCCCN1C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NNC(=O)OC(C)(C)C)c4cnc(N5CCOCC5)cc4n3)cc2)c(Cl)c1.O.S.[CH3-].[K+].[K].[K].[K].[Li+].[OH-].[V].[W].[Y]
InChIInChI=1S/C40H41ClN6O7.C26H27N5O4.C21H17N3O3.C18H25N3O5.C14H17ClN2O4.C5H12N2O2.C4H9NO.CH4.CH3.4K.Li.2H2O.H2S.V.W.Y/c1-40(2,3)54-39(51)45-44-36(48)29-22-32(43-33-23-35(42-24-30(29)33)46-17-19-53-20-18-46)27-12-9-25(10-13-27)8-11-26-14-15-28(21-31(26)41)37(49)47-16-6-5-7-34(47)38(50)52-4;1-5-17-6-8-18(9-7-17)21-14-19(24(32)29-30-25(33)35-26(2,3)4)20-16-27-23(15-22(20)28-21)31-10-12-34-13-11-31;1-2-14-3-5-15(6-4-14)18-11-16(21(25)26)17-13-22-20(12-19(17)23-18)24-7-9-27-10-8-24;1-5-26-16(23)15(22)12-11-19-14(21-6-8-25-9-7-21)10-13(12)20-17(24)18(2,3)4;1-5-21-12(19)11(18)8-7-16-10(15)6-9(8)17-13(20)14(2,3)4;1-5(2,3)9-4(8)7-6;1-3-6-4-2-5-1;;;;;;;;;;;;;/h9-10,12-15,21-24,34H,5-7,16-20H2,1-4H3,(H,44,48)(H,45,51);1,6-9,14-16H,10-13H2,2-4H3,(H,29,32)(H,30,33);1,3-6,11-13H,7-10H2,(H,25,26);10-11H,5-9H2,1-4H3,(H,19,20,24);6-7H,5H2,1-4H3,(H,16,17,20);6H2,1-3H3,(H,7,8);5H,1-4H2;1H4;1H3;;;;;;3*1H2;;;/q;;;;;;;;-1;;;;2*+1;;;;;;/p-1/t34-;;;;;;;;;;;;;;;;;;;/m0.................../s1
InChIKeyRHBYZQZBULTAJO-GDQDORAQSA-M
XLogP8.78
TPSA663.82 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds20
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003068.83
LogP ≤ 58.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162199654?
The IUPAC name of CID 162199654 (CID 162199654) is not available.
What is the SMILES notation for CID 162199654?
The canonical SMILES for CID 162199654 is C.C#Cc1ccc(-c2cc(C(=O)NNC(=O)OC(C)(C)C)c3cnc(N4CCOCC4)cc3n2)cc1.C#Cc1ccc(-c2cc(C(=O)O)c3cnc(N4CCOCC4)cc3n2)cc1.C1COCCN1.CC(C)(C)OC(=O)NN.CCOC(=O)C(=O)c1cnc(Cl)cc1NC(=O)C(C)(C)C.CCOC(=O)C(=O)c1cnc(N2CCOCC2)cc1NC(=O)C(C)(C)C.COC(=O)[C@@H]1CCCCN1C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NNC(=O)OC(C)(C)C)c4cnc(N5CCOCC5)cc4n3)cc2)c(Cl)c1.O.S.[CH3-].[K+].[K].[K].[K].[Li+].[OH-].[V].[W].[Y].
What is the InChIKey of CID 162199654?
The InChIKey is RHBYZQZBULTAJO-GDQDORAQSA-M. The full InChI is InChI=1S/C40H41ClN6O7.C26H27N5O4.C21H17N3O3.C18H25N3O5.C14H17ClN2O4.C5H12N2O2.C4H9NO.CH4.CH3.4K.Li.2H2O.H2S.V.W.Y/c1-40(2,3)54-39(51)45-44-36(48)29-22-32(43-33-23-35(42-24-30(29)33)46-17-19-53-20-18-46)27-12-9-25(10-13-27)8-11-26-14-15-28(21-31(26)41)37(49)47-16-6-5-7-34(47)38(50)52-4;1-5-17-6-8-18(9-7-17)21-14-19(24(32)29-30-25(33)35-26(2,3)4)20-16-27-23(15-22(20)28-21)31-10-12-34-13-11-31;1-2-14-3-5-15(6-4-14)18-11-16(21(25)26)17-13-22-20(12-19(17)23-18)24-7-9-27-10-8-24;1-5-26-16(23)15(22)12-11-19-14(21-6-8-25-9-7-21)10-13(12)20-17(24)18(2,3)4;1-5-21-12(19)11(18)8-7-16-10(15)6-9(8)17-13(20)14(2,3)4;1-5(2,3)9-4(8)7-6;1-3-6-4-2-5-1;;;;;;;;;;;;;/h9-10,12-15,21-24,34H,5-7,16-20H2,1-4H3,(H,44,48)(H,45,51);1,6-9,14-16H,10-13H2,2-4H3,(H,29,32)(H,30,33);1,3-6,11-13H,7-10H2,(H,25,26);10-11H,5-9H2,1-4H3,(H,19,20,24);6-7H,5H2,1-4H3,(H,16,17,20);6H2,1-3H3,(H,7,8);5H,1-4H2;1H4;1H3;;;;;;3*1H2;;;/q;;;;;;;;-1;;;;2*+1;;;;;;/p-1/t34-;;;;;;;;;;;;;;;;;;;/m0.................../s1.
What are the key properties of CID 162199654?
CID 162199654 has a molecular weight of 3068.83 g/mol, XLogP of 8.78, 20 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162199654 is sourced from PubChem (CID 162199654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).