CID 158215728

C65H166F4N16O10S2 — CID 158215728

IUPAC—
SMILESCNc1cc(F)c(F)c2c1[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)c(F)c23)cc1.Cc1ncc(O)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].[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/C32H32F2N4O8S2.C22H22F2N8O.C6H12N2.C5H6N2O.47H2/c1-32(2,3)46-31(39)38(4)23-15-22(33)26(34)24-25-28(35-27(23)24)36-30(48(42,43)17-19-9-13-21(45-6)14-10-19)37-29(25)47(40,41)16-18-7-11-20(44-5)12-8-18;1-10-27-6-11(7-28-10)33-21-30-19-16(15-17(24)12(23)5-13(26-2)18(15)29-19)20(31-21)32-8-22(9-32)4-3-14(22)25;7-5-1-2-6(5)3-8-4-6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15H,16-17H2,1-6H3,(H,35,36,37);5-7,14,26H,3-4,8-9,25H2,1-2H3,(H,29,30,31);5,8H,1-4,7H2;2-3,8H,1H3;47*1H/t;14-;5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.11................................................/s1/i;;;;47*1+1D
InChIKeyGCPTZPCQTYOGMV-WVFCXQOFSA-N
MW1566.84 g/mol
LogP20.72
Rot. Bonds13

About CID 158215728

CID 158215728 (PubChem CID 158215728) has the molecular formula C65H166F4N16O10S2 and a molecular weight of 1566.84 g/mol.

Molecular Properties

Compound NameCID 158215728
PubChem CID158215728
Molecular FormulaC65H166F4N16O10S2
Molecular Weight1566.84 g/mol
Exact Mass1565.83
IUPAC Name—
SMILESCNc1cc(F)c(F)c2c1[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)c(F)c23)cc1.Cc1ncc(O)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].[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/C32H32F2N4O8S2.C22H22F2N8O.C6H12N2.C5H6N2O.47H2/c1-32(2,3)46-31(39)38(4)23-15-22(33)26(34)24-25-28(35-27(23)24)36-30(48(42,43)17-19-9-13-21(45-6)14-10-19)37-29(25)47(40,41)16-18-7-11-20(44-5)12-8-18;1-10-27-6-11(7-28-10)33-21-30-19-16(15-17(24)12(23)5-13(26-2)18(15)29-19)20(31-21)32-8-22(9-32)4-3-14(22)25;7-5-1-2-6(5)3-8-4-6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15H,16-17H2,1-6H3,(H,35,36,37);5-7,14,26H,3-4,8-9,25H2,1-2H3,(H,29,30,31);5,8H,1-4,7H2;2-3,8H,1H3;47*1H/t;14-;5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.11................................................/s1/i;;;;47*1+1D
InChIKeyGCPTZPCQTYOGMV-WVFCXQOFSA-N
XLogP20.72
TPSA359.78 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001566.84
LogP ≤ 520.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 158215728?
The IUPAC name of CID 158215728 (CID 158215728) is not available.
What is the SMILES notation for CID 158215728?
The canonical SMILES for CID 158215728 is CNc1cc(F)c(F)c2c1[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)c(F)c23)cc1.Cc1ncc(O)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].[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 158215728?
The InChIKey is GCPTZPCQTYOGMV-WVFCXQOFSA-N. The full InChI is InChI=1S/C32H32F2N4O8S2.C22H22F2N8O.C6H12N2.C5H6N2O.47H2/c1-32(2,3)46-31(39)38(4)23-15-22(33)26(34)24-25-28(35-27(23)24)36-30(48(42,43)17-19-9-13-21(45-6)14-10-19)37-29(25)47(40,41)16-18-7-11-20(44-5)12-8-18;1-10-27-6-11(7-28-10)33-21-30-19-16(15-17(24)12(23)5-13(26-2)18(15)29-19)20(31-21)32-8-22(9-32)4-3-14(22)25;7-5-1-2-6(5)3-8-4-6;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15H,16-17H2,1-6H3,(H,35,36,37);5-7,14,26H,3-4,8-9,25H2,1-2H3,(H,29,30,31);5,8H,1-4,7H2;2-3,8H,1H3;47*1H/t;14-;5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.11................................................/s1/i;;;;47*1+1D.
What are the key properties of CID 158215728?
CID 158215728 has a molecular weight of 1566.84 g/mol, XLogP of 20.72, 13 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158215728 is sourced from PubChem (CID 158215728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).