CID 157485864

C82H96Cl2F16N24O14S15 — CID 157485864

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1ccn(CC(F)(F)F)n1.O=C(Nc1ccn(CC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H24F4N8O3.C16H14N4O3.C15H20F4N4O3.C10H12F4N4O.C10H16FNO4.C5H6F3N3.2ClH.S5.S4.S3.S2.H2S/c1-14(39)24-19-7-16(17-9-31-15(2)32-10-17)3-4-20(19)38(35-24)12-23(40)37-11-18(27)8-21(37)25(41)33-22-5-6-36(34-22)13-26(28,29)30;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;1-14(2,3)26-13(25)23-7-9(16)6-10(23)12(24)20-11-4-5-22(21-11)8-15(17,18)19;11-6-3-7(15-4-6)9(19)16-8-1-2-18(17-8)5-10(12,13)14;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-5(7,8)3-11-2-1-4(9)10-11;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,33,34,41);3-7H,8H2,1-2H3,(H,22,23);4-5,9-10H,6-8H2,1-3H3,(H,20,21,24);1-2,6-7,15H,3-5H2,(H,16,17,19);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,9,10);2*1H;;;;;1H2/t18-,21+;;9-,10+;2*6-,7+;;;;;;;;/m1.111......../s1
InChIKeyFWJZBLKAVOIEKD-VTGMJOHDSA-N
MW2497.70 g/mol
LogP12.61
Rot. Bonds19

About CID 157485864

CID 157485864 (PubChem CID 157485864) has the molecular formula C82H96Cl2F16N24O14S15 and a molecular weight of 2497.70 g/mol.

Molecular Properties

Compound NameCID 157485864
PubChem CID157485864
Molecular FormulaC82H96Cl2F16N24O14S15
Molecular Weight2497.70 g/mol
Exact Mass2494.25
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1ccn(CC(F)(F)F)n1.O=C(Nc1ccn(CC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H24F4N8O3.C16H14N4O3.C15H20F4N4O3.C10H12F4N4O.C10H16FNO4.C5H6F3N3.2ClH.S5.S4.S3.S2.H2S/c1-14(39)24-19-7-16(17-9-31-15(2)32-10-17)3-4-20(19)38(35-24)12-23(40)37-11-18(27)8-21(37)25(41)33-22-5-6-36(34-22)13-26(28,29)30;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;1-14(2,3)26-13(25)23-7-9(16)6-10(23)12(24)20-11-4-5-22(21-11)8-15(17,18)19;11-6-3-7(15-4-6)9(19)16-8-1-2-18(17-8)5-10(12,13)14;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-5(7,8)3-11-2-1-4(9)10-11;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,33,34,41);3-7H,8H2,1-2H3,(H,22,23);4-5,9-10H,6-8H2,1-3H3,(H,20,21,24);1-2,6-7,15H,3-5H2,(H,16,17,19);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,9,10);2*1H;;;;;1H2/t18-,21+;;9-,10+;2*6-,7+;;;;;;;;/m1.111......../s1
InChIKeyFWJZBLKAVOIEKD-VTGMJOHDSA-N
XLogP12.61
TPSA471.96 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds19
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002497.70
LogP ≤ 512.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

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Frequently Asked Questions

What is the IUPAC name of CID 157485864?
The IUPAC name of CID 157485864 (CID 157485864) is not available.
What is the SMILES notation for CID 157485864?
The canonical SMILES for CID 157485864 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccn(CC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.Nc1ccn(CC(F)(F)F)n1.O=C(Nc1ccn(CC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 157485864?
The InChIKey is FWJZBLKAVOIEKD-VTGMJOHDSA-N. The full InChI is InChI=1S/C26H24F4N8O3.C16H14N4O3.C15H20F4N4O3.C10H12F4N4O.C10H16FNO4.C5H6F3N3.2ClH.S5.S4.S3.S2.H2S/c1-14(39)24-19-7-16(17-9-31-15(2)32-10-17)3-4-20(19)38(35-24)12-23(40)37-11-18(27)8-21(37)25(41)33-22-5-6-36(34-22)13-26(28,29)30;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;1-14(2,3)26-13(25)23-7-9(16)6-10(23)12(24)20-11-4-5-22(21-11)8-15(17,18)19;11-6-3-7(15-4-6)9(19)16-8-1-2-18(17-8)5-10(12,13)14;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-5(7,8)3-11-2-1-4(9)10-11;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,33,34,41);3-7H,8H2,1-2H3,(H,22,23);4-5,9-10H,6-8H2,1-3H3,(H,20,21,24);1-2,6-7,15H,3-5H2,(H,16,17,19);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,9,10);2*1H;;;;;1H2/t18-,21+;;9-,10+;2*6-,7+;;;;;;;;/m1.111......../s1.
What are the key properties of CID 157485864?
CID 157485864 has a molecular weight of 2497.70 g/mol, XLogP of 12.61, 19 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157485864 is sourced from PubChem (CID 157485864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).