CID 165067198

C191H246B2Cl4F15N29NaO20S10 — CID 165067198

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(F)(CO)CC1.CC(C)(C)OC(=O)N1CCC(F)(c2nc3cc(Cl)ccc3s2)CC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CCC(F)(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(F)(c2nc3cc(Cl)ccc3s2)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(c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)NC1.FC1(c2nc3cc(Cl)ccc3s2)CCNCC1.Nc1cc(Cl)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H35FN6O2S.C24H32FN3O2S.C19H26BFN2O2S.C19H26FN3S.C19H24FN3S.C17H20ClFN2O2S.C13H14ClFN2S.C12H12ClFN2S.C12H18F3NO5S.C11H20FNO3.C9H11N3O3.C6H6ClNS.C2HF3O.B.Na.H/c1-4-18-13-20(15-31-24(18)30)32-25(36)26(37)35-16-17(2)5-7-22(35)19-6-8-23-21(14-19)33-27(38-23)28(29)9-11-34(3)12-10-28;1-16-6-8-19(28(15-16)22(29)30-23(2,3)4)17-7-9-20-18(14-17)26-21(31-20)24(25)10-12-27(5)13-11-24;1-17(2)18(3,4)25-20(24-17)13-6-7-15-14(12-13)22-16(26-15)19(21)8-10-23(5)11-9-19;2*1-13-3-5-15(21-12-13)14-4-6-17-16(11-14)22-18(24-17)19(20)7-9-23(2)10-8-19;1-16(2,3)23-15(22)21-8-6-17(19,7-9-21)14-20-12-10-11(18)4-5-13(12)24-14;1-17-6-4-13(15,5-7-17)12-16-10-8-9(14)2-3-11(10)18-12;13-8-1-2-10-9(7-8)16-11(17-10)12(14)3-5-15-6-4-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8,13-15,17,22H,4-5,7,9-12,16H2,1-3H3,(H2,30,31)(H,32,36);7-9,14,16H,6,10-13,15H2,1-5H3;6-7,12H,8-11H2,1-5H3;4,6,11,13,15,21H,3,5,7-10,12H2,1-2H3;4,6,11,13H,3,5,7-10,12H2,1-2H3;4-5,10H,6-9H2,1-3H3;2-3,8H,4-7H2,1H3;1-2,7,15H,3-6H2;6,8H,5,7H2,1-4H3;14H,4-8H2,1-3H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,22+;16-;;13-,15+;13-;;;;8-;;;;;;;/m00.00...0......./s1
InChIKeyYXWYNOMHRQXALF-NEBDRZLJSA-N
MW4060.32 g/mol
LogP39.72
Rot. Bonds20

About CID 165067198

CID 165067198 (PubChem CID 165067198) has the molecular formula C191H246B2Cl4F15N29NaO20S10 and a molecular weight of 4060.32 g/mol.

Molecular Properties

Compound NameCID 165067198
PubChem CID165067198
Molecular FormulaC191H246B2Cl4F15N29NaO20S10
Molecular Weight4060.32 g/mol
Exact Mass4055.49
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(F)(CO)CC1.CC(C)(C)OC(=O)N1CCC(F)(c2nc3cc(Cl)ccc3s2)CC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CCC(F)(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(F)(c2nc3cc(Cl)ccc3s2)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(c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)NC1.FC1(c2nc3cc(Cl)ccc3s2)CCNCC1.Nc1cc(Cl)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H35FN6O2S.C24H32FN3O2S.C19H26BFN2O2S.C19H26FN3S.C19H24FN3S.C17H20ClFN2O2S.C13H14ClFN2S.C12H12ClFN2S.C12H18F3NO5S.C11H20FNO3.C9H11N3O3.C6H6ClNS.C2HF3O.B.Na.H/c1-4-18-13-20(15-31-24(18)30)32-25(36)26(37)35-16-17(2)5-7-22(35)19-6-8-23-21(14-19)33-27(38-23)28(29)9-11-34(3)12-10-28;1-16-6-8-19(28(15-16)22(29)30-23(2,3)4)17-7-9-20-18(14-17)26-21(31-20)24(25)10-12-27(5)13-11-24;1-17(2)18(3,4)25-20(24-17)13-6-7-15-14(12-13)22-16(26-15)19(21)8-10-23(5)11-9-19;2*1-13-3-5-15(21-12-13)14-4-6-17-16(11-14)22-18(24-17)19(20)7-9-23(2)10-8-19;1-16(2,3)23-15(22)21-8-6-17(19,7-9-21)14-20-12-10-11(18)4-5-13(12)24-14;1-17-6-4-13(15,5-7-17)12-16-10-8-9(14)2-3-11(10)18-12;13-8-1-2-10-9(7-8)16-11(17-10)12(14)3-5-15-6-4-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8,13-15,17,22H,4-5,7,9-12,16H2,1-3H3,(H2,30,31)(H,32,36);7-9,14,16H,6,10-13,15H2,1-5H3;6-7,12H,8-11H2,1-5H3;4,6,11,13,15,21H,3,5,7-10,12H2,1-2H3;4,6,11,13H,3,5,7-10,12H2,1-2H3;4-5,10H,6-9H2,1-3H3;2-3,8H,4-7H2,1H3;1-2,7,15H,3-6H2;6,8H,5,7H2,1-4H3;14H,4-8H2,1-3H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,22+;16-;;13-,15+;13-;;;;8-;;;;;;;/m00.00...0......./s1
InChIKeyYXWYNOMHRQXALF-NEBDRZLJSA-N
XLogP39.72
TPSA595.92 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds20
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004060.32
LogP ≤ 539.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 165067198?
The IUPAC name of CID 165067198 (CID 165067198) is not available.
What is the SMILES notation for CID 165067198?
The canonical SMILES for CID 165067198 is CC(C)(C)OC(=O)N1CCC(F)(CO)CC1.CC(C)(C)OC(=O)N1CCC(F)(c2nc3cc(Cl)ccc3s2)CC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CCC(F)(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(F)(c2nc3cc(Cl)ccc3s2)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(c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4(F)CCN(C)CC4)nc3c2)NC1.FC1(c2nc3cc(Cl)ccc3s2)CCNCC1.Nc1cc(Cl)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 165067198?
The InChIKey is YXWYNOMHRQXALF-NEBDRZLJSA-N. The full InChI is InChI=1S/C28H35FN6O2S.C24H32FN3O2S.C19H26BFN2O2S.C19H26FN3S.C19H24FN3S.C17H20ClFN2O2S.C13H14ClFN2S.C12H12ClFN2S.C12H18F3NO5S.C11H20FNO3.C9H11N3O3.C6H6ClNS.C2HF3O.B.Na.H/c1-4-18-13-20(15-31-24(18)30)32-25(36)26(37)35-16-17(2)5-7-22(35)19-6-8-23-21(14-19)33-27(38-23)28(29)9-11-34(3)12-10-28;1-16-6-8-19(28(15-16)22(29)30-23(2,3)4)17-7-9-20-18(14-17)26-21(31-20)24(25)10-12-27(5)13-11-24;1-17(2)18(3,4)25-20(24-17)13-6-7-15-14(12-13)22-16(26-15)19(21)8-10-23(5)11-9-19;2*1-13-3-5-15(21-12-13)14-4-6-17-16(11-14)22-18(24-17)19(20)7-9-23(2)10-8-19;1-16(2,3)23-15(22)21-8-6-17(19,7-9-21)14-20-12-10-11(18)4-5-13(12)24-14;1-17-6-4-13(15,5-7-17)12-16-10-8-9(14)2-3-11(10)18-12;13-8-1-2-10-9(7-8)16-11(17-10)12(14)3-5-15-6-4-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-10(2,3)16-9(15)13-6-4-11(12,8-14)5-7-13;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8,13-15,17,22H,4-5,7,9-12,16H2,1-3H3,(H2,30,31)(H,32,36);7-9,14,16H,6,10-13,15H2,1-5H3;6-7,12H,8-11H2,1-5H3;4,6,11,13,15,21H,3,5,7-10,12H2,1-2H3;4,6,11,13H,3,5,7-10,12H2,1-2H3;4-5,10H,6-9H2,1-3H3;2-3,8H,4-7H2,1H3;1-2,7,15H,3-6H2;6,8H,5,7H2,1-4H3;14H,4-8H2,1-3H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);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 165067198?
CID 165067198 has a molecular weight of 4060.32 g/mol, XLogP of 39.72, 20 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165067198 is sourced from PubChem (CID 165067198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).