CID 164993456

C90H122B2F8N18NaO14S — CID 164993456

About CID 164993456

CID 164993456 (PubChem CID 164993456) has the molecular formula C90H122B2F8N18NaO14S and a molecular weight of 1908.74 g/mol.

Molecular Properties

• Compound Name: CID 164993456
• PubChem CID: 164993456
• Molecular Formula: C90H122B2F8N18NaO14S
• Molecular Weight: 1908.74 g/mol
• Exact Mass: 1907.91
• IUPAC Name: —
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc(F)nc2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CCC(N)CC1.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(c2ccc(F)nc2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc(F)nc2)=NC1.C[C@H]1CCC(c2ccc(F)nc2)NC1.OB(O)c1ccc(F)nc1.[B].[H-].[Na+]
• InChI: InChI=1S/C20H24FN5O2.C16H21FN2O2.C12H18F3NO5S.C11H15FN2.C11H13FN2.C9H11N3O3.C6H14N2.C5H5BFNO2.B.Na.H/c1-3-13-8-15(10-24-18(13)22)25-19(27)20(28)26-11-12(2)4-6-16(26)14-5-7-17(21)23-9-14;1-11-5-7-13(12-6-8-14(17)18-9-12)19(10-11)15(20)21-16(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;2*1-8-2-4-10(13-6-8)9-3-5-11(12)14-7-9;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;1-8-4-2-6(7)3-5-8;7-5-2-1-4(3-8-5)6(9)10;;;/h5,7-10,12,16H,3-4,6,11H2,1-2H3,(H2,22,24)(H,25,27);6-9,11H,5,10H2,1-4H3;6,8H,5,7H2,1-4H3;3,5,7-8,10,13H,2,4,6H2,1H3;3,5,7-8H,2,4,6H2,1H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);6H,2-5,7H2,1H3;1-3,9-10H;;;/q;;;;;;;;;+1;-1/t12-,16+;11-;8-;8-,10?;8-;;;;;;/m00000....../s1
• InChIKey: JOOXPXVKJHCQHV-YVEDCGKSSA-N
• XLogP: 10.15
• TPSA: 454.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1908.74
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164993456?

The IUPAC name of CID 164993456 (CID 164993456) is not available.

What is the SMILES notation for CID 164993456?

The canonical SMILES for CID 164993456 is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc(F)nc2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CCC(N)CC1.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(c2ccc(F)nc2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc(F)nc2)=NC1.C[C@H]1CCC(c2ccc(F)nc2)NC1.OB(O)c1ccc(F)nc1.[B].[H-].[Na+].

What is the InChIKey of CID 164993456?

The InChIKey is JOOXPXVKJHCQHV-YVEDCGKSSA-N. The full InChI is InChI=1S/C20H24FN5O2.C16H21FN2O2.C12H18F3NO5S.C11H15FN2.C11H13FN2.C9H11N3O3.C6H14N2.C5H5BFNO2.B.Na.H/c1-3-13-8-15(10-24-18(13)22)25-19(27)20(28)26-11-12(2)4-6-16(26)14-5-7-17(21)23-9-14;1-11-5-7-13(12-6-8-14(17)18-9-12)19(10-11)15(20)21-16(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;2*1-8-2-4-10(13-6-8)9-3-5-11(12)14-7-9;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;1-8-4-2-6(7)3-5-8;7-5-2-1-4(3-8-5)6(9)10;;;/h5,7-10,12,16H,3-4,6,11H2,1-2H3,(H2,22,24)(H,25,27);6-9,11H,5,10H2,1-4H3;6,8H,5,7H2,1-4H3;3,5,7-8,10,13H,2,4,6H2,1H3;3,5,7-8H,2,4,6H2,1H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);6H,2-5,7H2,1H3;1-3,9-10H;;;/q;;;;;;;;;+1;-1/t12-,16+;11-;8-;8-,10?;8-;;;;;;/m00000....../s1.

What are the key properties of CID 164993456?

CID 164993456 has a molecular weight of 1908.74 g/mol, XLogP of 10.15, 11 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164993456 is sourced from PubChem (CID 164993456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).