CID 162010252

C82H94BBrCl4F12N25O8S — CID 162010252

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2cncc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1.CCO/C=C\Br.CCO/C=C\c1cncc(Cl)n1.CO.CO.Clc1nccnc1Cl.FC(F)(F)c1ccc2ncc(-c3cncc(Cl)n3)n2c1.FC(F)(F)c1ccc2ncc(-c3cncc(N[C@@H]4CCNC4)n3)n2c1.Nc1ccc(C(F)(F)F)cn1.[B]=NS
InChIInChI=1S/C21H23F3N6O2.C16H15F3N6.C12H6ClF3N4.C9H18N2O2.C8H9ClN2O.C6H5F3N2.C4H7BrO.C4H2Cl2N2.2CH4O.BHNS/c1-20(2,3)32-19(31)29-7-6-14(12-29)27-17-10-25-8-15(28-17)16-9-26-18-5-4-13(11-30(16)18)21(22,23)24;17-16(18,19)10-1-2-15-22-7-13(25(15)9-10)12-6-21-8-14(24-12)23-11-3-4-20-5-11;13-10-5-17-3-8(19-10)9-4-18-11-2-1-7(6-20(9)11)12(14,15)16;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-2-12-4-3-7-5-10-6-8(9)11-7;7-6(8,9)4-1-2-5(10)11-3-4;1-2-6-4-3-5;5-3-4(6)8-2-1-7-3;2*1-2;1-2-3/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,27,28);1-2,6-9,11,20H,3-5H2,(H,23,24);1-6H;7H,4-6,10H2,1-3H3;3-6H,2H2,1H3;1-3H,(H2,10,11);3-4H,2H2,1H3;1-2H;2*2H,1H3;3H/b;;;;4-3-;;4-3-;;;;/t14-;11-;;7-;;;;;;;/m11.1......./s1
InChIKeyGTDSYHDOELVXAY-LHYKJCBUSA-N
MW2050.39 g/mol
LogP18.13
Rot. Bonds12

About CID 162010252

CID 162010252 (PubChem CID 162010252) has the molecular formula C82H94BBrCl4F12N25O8S and a molecular weight of 2050.39 g/mol.

Molecular Properties

Compound NameCID 162010252
PubChem CID162010252
Molecular FormulaC82H94BBrCl4F12N25O8S
Molecular Weight2050.39 g/mol
Exact Mass2046.53
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2cncc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1.CCO/C=C\Br.CCO/C=C\c1cncc(Cl)n1.CO.CO.Clc1nccnc1Cl.FC(F)(F)c1ccc2ncc(-c3cncc(Cl)n3)n2c1.FC(F)(F)c1ccc2ncc(-c3cncc(N[C@@H]4CCNC4)n3)n2c1.Nc1ccc(C(F)(F)F)cn1.[B]=NS
InChIInChI=1S/C21H23F3N6O2.C16H15F3N6.C12H6ClF3N4.C9H18N2O2.C8H9ClN2O.C6H5F3N2.C4H7BrO.C4H2Cl2N2.2CH4O.BHNS/c1-20(2,3)32-19(31)29-7-6-14(12-29)27-17-10-25-8-15(28-17)16-9-26-18-5-4-13(11-30(16)18)21(22,23)24;17-16(18,19)10-1-2-15-22-7-13(25(15)9-10)12-6-21-8-14(24-12)23-11-3-4-20-5-11;13-10-5-17-3-8(19-10)9-4-18-11-2-1-7(6-20(9)11)12(14,15)16;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-2-12-4-3-7-5-10-6-8(9)11-7;7-6(8,9)4-1-2-5(10)11-3-4;1-2-6-4-3-5;5-3-4(6)8-2-1-7-3;2*1-2;1-2-3/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,27,28);1-2,6-9,11,20H,3-5H2,(H,23,24);1-6H;7H,4-6,10H2,1-3H3;3-6H,2H2,1H3;1-3H,(H2,10,11);3-4H,2H2,1H3;1-2H;2*2H,1H3;3H/b;;;;4-3-;;4-3-;;;;/t14-;11-;;7-;;;;;;;/m11.1......./s1
InChIKeyGTDSYHDOELVXAY-LHYKJCBUSA-N
XLogP18.13
TPSA412.18 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002050.39
LogP ≤ 518.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162010252?
The IUPAC name of CID 162010252 (CID 162010252) is not available.
What is the SMILES notation for CID 162010252?
The canonical SMILES for CID 162010252 is CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2cncc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1.CCO/C=C\Br.CCO/C=C\c1cncc(Cl)n1.CO.CO.Clc1nccnc1Cl.FC(F)(F)c1ccc2ncc(-c3cncc(Cl)n3)n2c1.FC(F)(F)c1ccc2ncc(-c3cncc(N[C@@H]4CCNC4)n3)n2c1.Nc1ccc(C(F)(F)F)cn1.[B]=NS.
What is the InChIKey of CID 162010252?
The InChIKey is GTDSYHDOELVXAY-LHYKJCBUSA-N. The full InChI is InChI=1S/C21H23F3N6O2.C16H15F3N6.C12H6ClF3N4.C9H18N2O2.C8H9ClN2O.C6H5F3N2.C4H7BrO.C4H2Cl2N2.2CH4O.BHNS/c1-20(2,3)32-19(31)29-7-6-14(12-29)27-17-10-25-8-15(28-17)16-9-26-18-5-4-13(11-30(16)18)21(22,23)24;17-16(18,19)10-1-2-15-22-7-13(25(15)9-10)12-6-21-8-14(24-12)23-11-3-4-20-5-11;13-10-5-17-3-8(19-10)9-4-18-11-2-1-7(6-20(9)11)12(14,15)16;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-2-12-4-3-7-5-10-6-8(9)11-7;7-6(8,9)4-1-2-5(10)11-3-4;1-2-6-4-3-5;5-3-4(6)8-2-1-7-3;2*1-2;1-2-3/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,27,28);1-2,6-9,11,20H,3-5H2,(H,23,24);1-6H;7H,4-6,10H2,1-3H3;3-6H,2H2,1H3;1-3H,(H2,10,11);3-4H,2H2,1H3;1-2H;2*2H,1H3;3H/b;;;;4-3-;;4-3-;;;;/t14-;11-;;7-;;;;;;;/m11.1......./s1.
What are the key properties of CID 162010252?
CID 162010252 has a molecular weight of 2050.39 g/mol, XLogP of 18.13, 12 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162010252 is sourced from PubChem (CID 162010252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).