CID 160562996

C103H195F3N22O15S2 — CID 160562996

IUPAC—
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H]2CNC[C@@H]21.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCCC[C@H]4C3)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]4CCCC[C@H]4C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.[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].[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]
InChIInChI=1S/C32H33FN4O8S2.C29H34FN7O3.C24H26FN7O.C12H22N2O2.C5H6N2O.CH4.35H2/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;1-16-31-12-20(13-32-16)39-27-34-25-23(26(35-27)37-14-17-8-6-7-9-18(17)15-37)21-10-19(30)11-22(24(21)33-25)36(5)28(38)40-29(2,3)4;1-13-27-9-17(10-28-13)33-24-30-22-20(18-7-16(25)8-19(26-2)21(18)29-22)23(31-24)32-11-14-5-3-4-6-15(14)12-32;1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);10-13,17-18H,6-9,14-15H2,1-5H3,(H,33,34,35);7-10,14-15,26H,3-6,11-12H2,1-2H3,(H,29,30,31);9-10,13H,4-8H2,1-3H3;2-3,8H,1H3;1H4;35*1H/t;17-,18+;14-,15+;9-,10+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m...1...................................../s1/i;;;;;;35*1+1D
InChIKeyQZOHVOBQPRMCGH-AJUBFKOKSA-N
MW2173.39 g/mol
LogP27.88
Rot. Bonds17

About CID 160562996

CID 160562996 (PubChem CID 160562996) has the molecular formula C103H195F3N22O15S2 and a molecular weight of 2173.39 g/mol.

Molecular Properties

Compound NameCID 160562996
PubChem CID160562996
Molecular FormulaC103H195F3N22O15S2
Molecular Weight2173.39 g/mol
Exact Mass2171.90
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H]2CNC[C@@H]21.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCCC[C@H]4C3)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]4CCCC[C@H]4C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.[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].[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]
InChIInChI=1S/C32H33FN4O8S2.C29H34FN7O3.C24H26FN7O.C12H22N2O2.C5H6N2O.CH4.35H2/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;1-16-31-12-20(13-32-16)39-27-34-25-23(26(35-27)37-14-17-8-6-7-9-18(17)15-37)21-10-19(30)11-22(24(21)33-25)36(5)28(38)40-29(2,3)4;1-13-27-9-17(10-28-13)33-24-30-22-20(18-7-16(25)8-19(26-2)21(18)29-22)23(31-24)32-11-14-5-3-4-6-15(14)12-32;1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);10-13,17-18H,6-9,14-15H2,1-5H3,(H,33,34,35);7-10,14-15,26H,3-6,11-12H2,1-2H3,(H,29,30,31);9-10,13H,4-8H2,1-3H3;2-3,8H,1H3;1H4;35*1H/t;17-,18+;14-,15+;9-,10+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m...1...................................../s1/i;;;;;;35*1+1D
InChIKeyQZOHVOBQPRMCGH-AJUBFKOKSA-N
XLogP27.88
TPSA446.64 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.39
LogP ≤ 527.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze CID 160562996 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160562996?
The IUPAC name of CID 160562996 (CID 160562996) is not available.
What is the SMILES notation for CID 160562996?
The canonical SMILES for CID 160562996 is C.CC(C)(C)OC(=O)N1CCC[C@@H]2CNC[C@@H]21.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCCC[C@H]4C3)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]4CCCC[C@H]4C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.[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].[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].
What is the InChIKey of CID 160562996?
The InChIKey is QZOHVOBQPRMCGH-AJUBFKOKSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C29H34FN7O3.C24H26FN7O.C12H22N2O2.C5H6N2O.CH4.35H2/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;1-16-31-12-20(13-32-16)39-27-34-25-23(26(35-27)37-14-17-8-6-7-9-18(17)15-37)21-10-19(30)11-22(24(21)33-25)36(5)28(38)40-29(2,3)4;1-13-27-9-17(10-28-13)33-24-30-22-20(18-7-16(25)8-19(26-2)21(18)29-22)23(31-24)32-11-14-5-3-4-6-15(14)12-32;1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);10-13,17-18H,6-9,14-15H2,1-5H3,(H,33,34,35);7-10,14-15,26H,3-6,11-12H2,1-2H3,(H,29,30,31);9-10,13H,4-8H2,1-3H3;2-3,8H,1H3;1H4;35*1H/t;17-,18+;14-,15+;9-,10+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m...1...................................../s1/i;;;;;;35*1+1D.
What are the key properties of CID 160562996?
CID 160562996 has a molecular weight of 2173.39 g/mol, XLogP of 27.88, 17 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160562996 is sourced from PubChem (CID 160562996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).