CID 165066630

C158H199B2Br2F6N25NaO17S8 — CID 165066630

IUPAC—
SMILESBrc1ccc2sc(C34CCN(CC3)C4)nc2c1.CC1(C)OB(c2ccc3sc(C45CCN(CC4)C5)nc3c2)OC1(C)C.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C45CCN(CC4)C5)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C45CCN(CC4)C5)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C45CCN(CC4)C5)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C45CCN(CC4)C5)nc3c2)NC1.Nc1cc(Br)ccc1S.O=C(O)C12CCN(CC1)C2.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H34N6O2S.C24H31N3O2S.C19H25BN2O2S.C19H25N3S.C19H23N3S.C13H13BrN2S.C12H18F3NO5S.C9H11N3O3.C7H11NO2.C6H6BrNS.C2HF3O.B.Na.H/c1-3-18-12-20(14-30-24(18)29)31-25(35)26(36)34-15-17(2)4-6-22(34)19-5-7-23-21(13-19)32-27(37-23)28-8-10-33(16-28)11-9-28;1-16-5-7-19(27(14-16)22(28)29-23(2,3)4)17-6-8-20-18(13-17)25-21(30-20)24-9-11-26(15-24)12-10-24;1-17(2)18(3,4)24-20(23-17)13-5-6-15-14(11-13)21-16(25-15)19-7-9-22(12-19)10-8-19;2*1-13-2-4-15(20-11-13)14-3-5-17-16(10-14)21-18(23-17)19-6-8-22(12-19)9-7-19;14-9-1-2-11-10(7-9)15-12(17-11)13-3-5-16(8-13)6-4-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;9-6(10)7-1-3-8(5-7)4-2-7;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h5,7,12-14,17,22H,3-4,6,8-11,15-16H2,1-2H3,(H2,29,30)(H,31,35);6-8,13,16H,5,9-12,14-15H2,1-4H3;5-6,11H,7-10,12H2,1-4H3;3,5,10,13,15,20H,2,4,6-9,11-12H2,1H3;3,5,10,13H,2,4,6-9,11-12H2,1H3;1-2,7H,3-6,8H2;6,8H,5,7H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-5H2,(H,9,10);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;+1;-1/t17-,22+;16-;;13-,15+;13-;;8-;;;;;;;/m00.00.0......./s1
InChIKeySFCROPXFPDWGGC-WBKZASPTSA-N
MW3295.43 g/mol
LogP26.49
Rot. Bonds18

About CID 165066630

CID 165066630 (PubChem CID 165066630) has the molecular formula C158H199B2Br2F6N25NaO17S8 and a molecular weight of 3295.43 g/mol.

Molecular Properties

Compound NameCID 165066630
PubChem CID165066630
Molecular FormulaC158H199B2Br2F6N25NaO17S8
Molecular Weight3295.43 g/mol
Exact Mass3291.16
IUPAC Name—
SMILESBrc1ccc2sc(C34CCN(CC3)C4)nc2c1.CC1(C)OB(c2ccc3sc(C45CCN(CC4)C5)nc3c2)OC1(C)C.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C45CCN(CC4)C5)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C45CCN(CC4)C5)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C45CCN(CC4)C5)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C45CCN(CC4)C5)nc3c2)NC1.Nc1cc(Br)ccc1S.O=C(O)C12CCN(CC1)C2.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H34N6O2S.C24H31N3O2S.C19H25BN2O2S.C19H25N3S.C19H23N3S.C13H13BrN2S.C12H18F3NO5S.C9H11N3O3.C7H11NO2.C6H6BrNS.C2HF3O.B.Na.H/c1-3-18-12-20(14-30-24(18)29)31-25(35)26(36)34-15-17(2)4-6-22(34)19-5-7-23-21(13-19)32-27(37-23)28-8-10-33(16-28)11-9-28;1-16-5-7-19(27(14-16)22(28)29-23(2,3)4)17-6-8-20-18(13-17)25-21(30-20)24-9-11-26(15-24)12-10-24;1-17(2)18(3,4)24-20(23-17)13-5-6-15-14(11-13)21-16(25-15)19-7-9-22(12-19)10-8-19;2*1-13-2-4-15(20-11-13)14-3-5-17-16(10-14)21-18(23-17)19-6-8-22(12-19)9-7-19;14-9-1-2-11-10(7-9)15-12(17-11)13-3-5-16(8-13)6-4-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;9-6(10)7-1-3-8(5-7)4-2-7;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h5,7,12-14,17,22H,3-4,6,8-11,15-16H2,1-2H3,(H2,29,30)(H,31,35);6-8,13,16H,5,9-12,14-15H2,1-4H3;5-6,11H,7-10,12H2,1-4H3;3,5,10,13,15,20H,2,4,6-9,11-12H2,1H3;3,5,10,13H,2,4,6-9,11-12H2,1H3;1-2,7H,3-6,8H2;6,8H,5,7H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-5H2,(H,9,10);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;+1;-1/t17-,22+;16-;;13-,15+;13-;;8-;;;;;;;/m00.00.0......./s1
InChIKeySFCROPXFPDWGGC-WBKZASPTSA-N
XLogP26.49
TPSA519.34 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds18
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003295.43
LogP ≤ 526.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165066630?
The IUPAC name of CID 165066630 (CID 165066630) is not available.
What is the SMILES notation for CID 165066630?
The canonical SMILES for CID 165066630 is Brc1ccc2sc(C34CCN(CC3)C4)nc2c1.CC1(C)OB(c2ccc3sc(C45CCN(CC4)C5)nc3c2)OC1(C)C.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C45CCN(CC4)C5)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C45CCN(CC4)C5)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C45CCN(CC4)C5)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C45CCN(CC4)C5)nc3c2)NC1.Nc1cc(Br)ccc1S.O=C(O)C12CCN(CC1)C2.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 165066630?
The InChIKey is SFCROPXFPDWGGC-WBKZASPTSA-N. The full InChI is InChI=1S/C28H34N6O2S.C24H31N3O2S.C19H25BN2O2S.C19H25N3S.C19H23N3S.C13H13BrN2S.C12H18F3NO5S.C9H11N3O3.C7H11NO2.C6H6BrNS.C2HF3O.B.Na.H/c1-3-18-12-20(14-30-24(18)29)31-25(35)26(36)34-15-17(2)4-6-22(34)19-5-7-23-21(13-19)32-27(37-23)28-8-10-33(16-28)11-9-28;1-16-5-7-19(27(14-16)22(28)29-23(2,3)4)17-6-8-20-18(13-17)25-21(30-20)24-9-11-26(15-24)12-10-24;1-17(2)18(3,4)24-20(23-17)13-5-6-15-14(11-13)21-16(25-15)19-7-9-22(12-19)10-8-19;2*1-13-2-4-15(20-11-13)14-3-5-17-16(10-14)21-18(23-17)19-6-8-22(12-19)9-7-19;14-9-1-2-11-10(7-9)15-12(17-11)13-3-5-16(8-13)6-4-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;9-6(10)7-1-3-8(5-7)4-2-7;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h5,7,12-14,17,22H,3-4,6,8-11,15-16H2,1-2H3,(H2,29,30)(H,31,35);6-8,13,16H,5,9-12,14-15H2,1-4H3;5-6,11H,7-10,12H2,1-4H3;3,5,10,13,15,20H,2,4,6-9,11-12H2,1H3;3,5,10,13H,2,4,6-9,11-12H2,1H3;1-2,7H,3-6,8H2;6,8H,5,7H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-5H2,(H,9,10);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;+1;-1/t17-,22+;16-;;13-,15+;13-;;8-;;;;;;;/m00.00.0......./s1.
What are the key properties of CID 165066630?
CID 165066630 has a molecular weight of 3295.43 g/mol, XLogP of 26.49, 18 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165066630 is sourced from PubChem (CID 165066630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).