CID 161161075

C93H150F3N27O16S2 — CID 161161075

IUPAC—
SMILESC.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4[C@H](C3)C4(N)C(N)=O)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(N3C[C@@H]4[C@H](C3)C4(N)C(N)=O)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.NC(=O)C1(N)[C@@H]2CNC[C@@H]21.[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.C27H30FN9O4.C22H22FN9O2.C6H11N3O.C5H6N2O.CH4.22H2/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;1-12-31-8-14(9-32-12)40-24-34-21-19(22(35-24)37-10-16-17(11-37)27(16,30)23(29)38)15-6-13(28)7-18(20(15)33-21)36(5)25(39)41-26(2,3)4;1-9-27-5-11(6-28-9)34-21-30-18-16(12-3-10(23)4-15(26-2)17(12)29-18)19(31-21)32-7-13-14(8-32)22(13,25)20(24)33;7-5(10)6(8)3-1-9-2-4(3)6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);6-9,16-17H,10-11,30H2,1-5H3,(H2,29,38)(H,33,34,35);3-6,13-14,26H,7-8,25H2,1-2H3,(H2,24,33)(H,29,30,31);3-4,9H,1-2,8H2,(H2,7,10);2-3,8H,1H3;1H4;22*1H/t;16-,17+,27?;13-,14+,22?;3-,4+,6?;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;21*1+1D;1+1
InChIKeyUPXVYLYZAXXJEN-FIQGBHAESA-N
MW2066.79 g/mol
LogP14.34
Rot. Bonds20

About CID 161161075

CID 161161075 (PubChem CID 161161075) has the molecular formula C93H150F3N27O16S2 and a molecular weight of 2066.79 g/mol.

Molecular Properties

Compound NameCID 161161075
PubChem CID161161075
Molecular FormulaC93H150F3N27O16S2
Molecular Weight2066.79 g/mol
Exact Mass2065.38
IUPAC Name—
SMILESC.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4[C@H](C3)C4(N)C(N)=O)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(N3C[C@@H]4[C@H](C3)C4(N)C(N)=O)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.NC(=O)C1(N)[C@@H]2CNC[C@@H]21.[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.C27H30FN9O4.C22H22FN9O2.C6H11N3O.C5H6N2O.CH4.22H2/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;1-12-31-8-14(9-32-12)40-24-34-21-19(22(35-24)37-10-16-17(11-37)27(16,30)23(29)38)15-6-13(28)7-18(20(15)33-21)36(5)25(39)41-26(2,3)4;1-9-27-5-11(6-28-9)34-21-30-18-16(12-3-10(23)4-15(26-2)17(12)29-18)19(31-21)32-7-13-14(8-32)22(13,25)20(24)33;7-5(10)6(8)3-1-9-2-4(3)6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);6-9,16-17H,10-11,30H2,1-5H3,(H2,29,38)(H,33,34,35);3-6,13-14,26H,7-8,25H2,1-2H3,(H2,24,33)(H,29,30,31);3-4,9H,1-2,8H2,(H2,7,10);2-3,8H,1H3;1H4;22*1H/t;16-,17+,27?;13-,14+,22?;3-,4+,6?;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;21*1+1D;1+1
InChIKeyUPXVYLYZAXXJEN-FIQGBHAESA-N
XLogP14.34
TPSA624.43 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002066.79
LogP ≤ 514.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 161161075?
The IUPAC name of CID 161161075 (CID 161161075) is not available.
What is the SMILES notation for CID 161161075?
The canonical SMILES for CID 161161075 is C.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4[C@H](C3)C4(N)C(N)=O)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(N3C[C@@H]4[C@H](C3)C4(N)C(N)=O)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.NC(=O)C1(N)[C@@H]2CNC[C@@H]21.[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 161161075?
The InChIKey is UPXVYLYZAXXJEN-FIQGBHAESA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C27H30FN9O4.C22H22FN9O2.C6H11N3O.C5H6N2O.CH4.22H2/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;1-12-31-8-14(9-32-12)40-24-34-21-19(22(35-24)37-10-16-17(11-37)27(16,30)23(29)38)15-6-13(28)7-18(20(15)33-21)36(5)25(39)41-26(2,3)4;1-9-27-5-11(6-28-9)34-21-30-18-16(12-3-10(23)4-15(26-2)17(12)29-18)19(31-21)32-7-13-14(8-32)22(13,25)20(24)33;7-5(10)6(8)3-1-9-2-4(3)6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);6-9,16-17H,10-11,30H2,1-5H3,(H2,29,38)(H,33,34,35);3-6,13-14,26H,7-8,25H2,1-2H3,(H2,24,33)(H,29,30,31);3-4,9H,1-2,8H2,(H2,7,10);2-3,8H,1H3;1H4;22*1H/t;16-,17+,27?;13-,14+,22?;3-,4+,6?;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;21*1+1D;1+1.
What are the key properties of CID 161161075?
CID 161161075 has a molecular weight of 2066.79 g/mol, XLogP of 14.34, 20 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161161075 is sourced from PubChem (CID 161161075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).