CID 158324199

C86H116F16N20O14S10 — CID 158324199

About CID 158324199

CID 158324199 (PubChem CID 158324199) has the molecular formula C86H116F16N20O14S10 and a molecular weight of 2278.64 g/mol.

Molecular Properties

• Compound Name: CID 158324199
• PubChem CID: 158324199
• Molecular Formula: C86H116F16N20O14S10
• Molecular Weight: 2278.64 g/mol
• Exact Mass: 2276.59
• IUPAC Name: —
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
• InChI: InChI=1S/C27H29F4N7O3.C16H25F4N3O3.C16H16N4O3.C11H17F4N3O.C10H16FNO4.C6H11F3N2.S4.S3.S2.H2S/c1-15(39)25-21-7-17(18-9-32-16(2)33-10-18)3-4-22(21)38(35-25)13-24(40)37-11-19(28)8-23(37)26(41)34-20-5-6-36(12-20)14-27(29,30)31;1-15(2,3)26-14(25)23-7-10(17)6-12(23)13(24)21-11-4-5-22(8-11)9-16(18,19)20;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;12-7-3-9(16-4-7)10(19)17-8-1-2-18(5-8)6-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6(8,9)4-11-2-1-5(10)3-11;1-3-4-2;1-3-2;1-2;/h3-4,7,9-10,19-20,23H,5-6,8,11-14H2,1-2H3,(H,34,41);10-12H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-9,16H,1-6H2,(H,17,19);6-7H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;;;;1H2/b;;17-16+;;;;;;;/t19-,20?,23+;10-,11?,12+;;7-,8?,9+;6-,7+;;;;;/m11.11...../s1
• InChIKey: GPFFHQYRCVHHPZ-SFSJHKCFSA-N
• XLogP: 9.22
• TPSA: 431.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2278.64
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158324199?

The IUPAC name of CID 158324199 (CID 158324199) is not available.

What is the SMILES notation for CID 158324199?

The canonical SMILES for CID 158324199 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O.

What is the InChIKey of CID 158324199?

The InChIKey is GPFFHQYRCVHHPZ-SFSJHKCFSA-N. The full InChI is InChI=1S/C27H29F4N7O3.C16H25F4N3O3.C16H16N4O3.C11H17F4N3O.C10H16FNO4.C6H11F3N2.S4.S3.S2.H2S/c1-15(39)25-21-7-17(18-9-32-16(2)33-10-18)3-4-22(21)38(35-25)13-24(40)37-11-19(28)8-23(37)26(41)34-20-5-6-36(12-20)14-27(29,30)31;1-15(2,3)26-14(25)23-7-10(17)6-12(23)13(24)21-11-4-5-22(8-11)9-16(18,19)20;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;12-7-3-9(16-4-7)10(19)17-8-1-2-18(5-8)6-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6(8,9)4-11-2-1-5(10)3-11;1-3-4-2;1-3-2;1-2;/h3-4,7,9-10,19-20,23H,5-6,8,11-14H2,1-2H3,(H,34,41);10-12H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-9,16H,1-6H2,(H,17,19);6-7H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;;;;1H2/b;;17-16+;;;;;;;/t19-,20?,23+;10-,11?,12+;;7-,8?,9+;6-,7+;;;;;/m11.11...../s1.

What are the key properties of CID 158324199?

CID 158324199 has a molecular weight of 2278.64 g/mol, XLogP of 9.22, 21 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158324199 is sourced from PubChem (CID 158324199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).