CID 158226772

C107H138Br4F4N24O14S6 — CID 158226772

About CID 158226772

CID 158226772 (PubChem CID 158226772) has the molecular formula C107H138Br4F4N24O14S6 and a molecular weight of 2572.44 g/mol.

Molecular Properties

• Compound Name: CID 158226772
• PubChem CID: 158226772
• Molecular Formula: C107H138Br4F4N24O14S6
• Molecular Weight: 2572.44 g/mol
• Exact Mass: 2566.58
• IUPAC Name: —
• SMILES: C.CC(=O)c1nn(CC(=O)N2C[C@@](F)(CN(C)C)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CN(C)C[C@@]1(F)C[C@@H](C(=O)Nc2nc(Br)ccc2C2CC2)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@]1(F)CN[C@H](C(=O)Nc2nc(Br)ccc2C2CC2)C1.Nc1nc(Br)ccc1C1CC1.S.S=S.S=S=S
• InChI: InChI=1S/C32H34BrFN8O3.C21H30BrFN4O3.C16H22BrFN4O.C16H14N4O3.C13H23FN2O4.C8H9BrN2.CH4.S3.S2.H2S/c1-18(43)29-24-11-21(22-13-35-19(2)36-14-22)7-9-25(24)42(39-29)15-28(44)41-17-32(34,16-40(3)4)12-26(41)31(45)38-30-23(20-5-6-20)8-10-27(33)37-30;1-20(2,3)30-19(29)27-12-21(23,11-26(4)5)10-15(27)18(28)25-17-14(13-6-7-13)8-9-16(22)24-17;1-22(2)9-16(18)7-12(19-8-16)15(23)21-14-11(10-3-4-10)5-6-13(17)20-14;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-12(2,3)20-11(19)16-8-13(14,7-15(4)5)6-9(16)10(17)18;9-7-4-3-6(5-1-2-5)8(10)11-7;;1-3-2;1-2;/h7-11,13-14,20,26H,5-6,12,15-17H2,1-4H3,(H,37,38,45);8-9,13,15H,6-7,10-12H2,1-5H3,(H,24,25,28);5-6,10,12,19H,3-4,7-9H2,1-2H3,(H,20,21,23);3-7H,8H2,1-2H3,(H,22,23);9H,6-8H2,1-5H3,(H,17,18);3-5H,1-2H2,(H2,10,11);1H4;;;1H2/t26-,32-;15-,21-;12-,16+;;9-,13-;;;;;/m000.0...../s1
• InChIKey: GDWUPCBCMVRNHI-NOOLUAFISA-N
• XLogP: 17.26
• TPSA: 465.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2572.44
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158226772?

The IUPAC name of CID 158226772 (CID 158226772) is not available.

What is the SMILES notation for CID 158226772?

The canonical SMILES for CID 158226772 is C.CC(=O)c1nn(CC(=O)N2C[C@@](F)(CN(C)C)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CN(C)C[C@@]1(F)C[C@@H](C(=O)Nc2nc(Br)ccc2C2CC2)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@@]1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CN(C)C[C@]1(F)CN[C@H](C(=O)Nc2nc(Br)ccc2C2CC2)C1.Nc1nc(Br)ccc1C1CC1.S.S=S.S=S=S.

What is the InChIKey of CID 158226772?

The InChIKey is GDWUPCBCMVRNHI-NOOLUAFISA-N. The full InChI is InChI=1S/C32H34BrFN8O3.C21H30BrFN4O3.C16H22BrFN4O.C16H14N4O3.C13H23FN2O4.C8H9BrN2.CH4.S3.S2.H2S/c1-18(43)29-24-11-21(22-13-35-19(2)36-14-22)7-9-25(24)42(39-29)15-28(44)41-17-32(34,16-40(3)4)12-26(41)31(45)38-30-23(20-5-6-20)8-10-27(33)37-30;1-20(2,3)30-19(29)27-12-21(23,11-26(4)5)10-15(27)18(28)25-17-14(13-6-7-13)8-9-16(22)24-17;1-22(2)9-16(18)7-12(19-8-16)15(23)21-14-11(10-3-4-10)5-6-13(17)20-14;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-12(2,3)20-11(19)16-8-13(14,7-15(4)5)6-9(16)10(17)18;9-7-4-3-6(5-1-2-5)8(10)11-7;;1-3-2;1-2;/h7-11,13-14,20,26H,5-6,12,15-17H2,1-4H3,(H,37,38,45);8-9,13,15H,6-7,10-12H2,1-5H3,(H,24,25,28);5-6,10,12,19H,3-4,7-9H2,1-2H3,(H,20,21,23);3-7H,8H2,1-2H3,(H,22,23);9H,6-8H2,1-5H3,(H,17,18);3-5H,1-2H2,(H2,10,11);1H4;;;1H2/t26-,32-;15-,21-;12-,16+;;9-,13-;;;;;/m000.0...../s1.

What are the key properties of CID 158226772?

CID 158226772 has a molecular weight of 2572.44 g/mol, XLogP of 17.26, 27 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158226772 is sourced from PubChem (CID 158226772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).