CID 159668845

C93H155F3N24O13S2 — CID 159668845

IUPAC—
SMILESC.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3CC4(CC[C@H]4N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.N[C@@H]1CCC12CNC2.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H33FN4O8S2.C27H31FN8O3.C22H23FN8O.C6H12N2.C5H6N2O.CH4.23H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-14-30-10-16(11-31-14)38-24-33-22-20(23(34-24)36-12-27(13-36)7-6-19(27)29)17-8-15(28)9-18(21(17)32-22)35(5)25(37)39-26(2,3)4;1-11-26-7-13(8-27-11)32-21-29-19-17(14-5-12(23)6-15(25-2)18(14)28-19)20(30-21)31-9-22(10-31)4-3-16(22)24;7-5-1-2-6(5)3-8-4-6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-11,19H,6-7,12-13,29H2,1-5H3,(H,32,33,34);5-8,16,25H,3-4,9-10,24H2,1-2H3,(H,28,29,30);5,8H,1-4,7H2;2-3,8H,1H3;1H4;23*1H/t;19-;16-;5-;;;;;;;;;;;;;;;;;;;;;;;;;/m.111........................./s1/i;;;;;;22*1+1D;1+1
InChIKeyMTTIEXILKCRWST-FTIRZIBUSA-N
MW1983.82 g/mol
LogP19.62
Rot. Bonds17

About CID 159668845

CID 159668845 (PubChem CID 159668845) has the molecular formula C93H155F3N24O13S2 and a molecular weight of 1983.82 g/mol.

Molecular Properties

Compound NameCID 159668845
PubChem CID159668845
Molecular FormulaC93H155F3N24O13S2
Molecular Weight1983.82 g/mol
Exact Mass1982.44
IUPAC Name—
SMILESC.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3CC4(CC[C@H]4N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.N[C@@H]1CCC12CNC2.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H33FN4O8S2.C27H31FN8O3.C22H23FN8O.C6H12N2.C5H6N2O.CH4.23H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-14-30-10-16(11-31-14)38-24-33-22-20(23(34-24)36-12-27(13-36)7-6-19(27)29)17-8-15(28)9-18(21(17)32-22)35(5)25(37)39-26(2,3)4;1-11-26-7-13(8-27-11)32-21-29-19-17(14-5-12(23)6-15(25-2)18(14)28-19)20(30-21)31-9-22(10-31)4-3-16(22)24;7-5-1-2-6(5)3-8-4-6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-11,19H,6-7,12-13,29H2,1-5H3,(H,32,33,34);5-8,16,25H,3-4,9-10,24H2,1-2H3,(H,28,29,30);5,8H,1-4,7H2;2-3,8H,1H3;1H4;23*1H/t;19-;16-;5-;;;;;;;;;;;;;;;;;;;;;;;;;/m.111........................./s1/i;;;;;;22*1+1D;1+1
InChIKeyMTTIEXILKCRWST-FTIRZIBUSA-N
XLogP19.62
TPSA495.16 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001983.82
LogP ≤ 519.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

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Frequently Asked Questions

What is the IUPAC name of CID 159668845?
The IUPAC name of CID 159668845 (CID 159668845) is not available.
What is the SMILES notation for CID 159668845?
The canonical SMILES for CID 159668845 is C.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(N3CC4(CC[C@H]4N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.N[C@@H]1CCC12CNC2.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 159668845?
The InChIKey is MTTIEXILKCRWST-FTIRZIBUSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C27H31FN8O3.C22H23FN8O.C6H12N2.C5H6N2O.CH4.23H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-14-30-10-16(11-31-14)38-24-33-22-20(23(34-24)36-12-27(13-36)7-6-19(27)29)17-8-15(28)9-18(21(17)32-22)35(5)25(37)39-26(2,3)4;1-11-26-7-13(8-27-11)32-21-29-19-17(14-5-12(23)6-15(25-2)18(14)28-19)20(30-21)31-9-22(10-31)4-3-16(22)24;7-5-1-2-6(5)3-8-4-6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);8-11,19H,6-7,12-13,29H2,1-5H3,(H,32,33,34);5-8,16,25H,3-4,9-10,24H2,1-2H3,(H,28,29,30);5,8H,1-4,7H2;2-3,8H,1H3;1H4;23*1H/t;19-;16-;5-;;;;;;;;;;;;;;;;;;;;;;;;;/m.111........................./s1/i;;;;;;22*1+1D;1+1.
What are the key properties of CID 159668845?
CID 159668845 has a molecular weight of 1983.82 g/mol, XLogP of 19.62, 17 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159668845 is sourced from PubChem (CID 159668845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).