CID 161347427

C40H52BBrN4O8S4 — CID 161347427

IUPAC—
SMILESCOC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(Br)cs1.[2H][2H].[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C20H24N2O3S2.C13H20BrNO3S2.C7H6BNO2.H2/c1-19(2,3)27(24)22-20(4,12-18(23)25-6)17-11-15(13-26-17)14-8-7-9-16(10-14)21-5;1-12(2,3)20(17)15-13(4,7-11(16)18-5)10-6-9(14)8-19-10;1-9-7-4-2-3-6(5-7)8(10)11;/h7-11,13,22H,12H2,1-4,6H3;6,8,15H,7H2,1-5H3;2-5,10-11H;1H/t20-,27?;13-,20?;;/m00../s1/i;;;1+1D
InChIKeyVNMIWGMJUXDRRU-WYHRAZCNSA-N
MW937.87 g/mol
LogP8.30
Rot. Bonds12

About CID 161347427

CID 161347427 (PubChem CID 161347427) has the molecular formula C40H52BBrN4O8S4 and a molecular weight of 937.87 g/mol.

Molecular Properties

Compound NameCID 161347427
PubChem CID161347427
Molecular FormulaC40H52BBrN4O8S4
Molecular Weight937.87 g/mol
Exact Mass936.21
IUPAC Name—
SMILESCOC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(Br)cs1.[2H][2H].[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C20H24N2O3S2.C13H20BrNO3S2.C7H6BNO2.H2/c1-19(2,3)27(24)22-20(4,12-18(23)25-6)17-11-15(13-26-17)14-8-7-9-16(10-14)21-5;1-12(2,3)20(17)15-13(4,7-11(16)18-5)10-6-9(14)8-19-10;1-9-7-4-2-3-6(5-7)8(10)11;/h7-11,13,22H,12H2,1-4,6H3;6,8,15H,7H2,1-5H3;2-5,10-11H;1H/t20-,27?;13-,20?;;/m00../s1/i;;;1+1D
InChIKeyVNMIWGMJUXDRRU-WYHRAZCNSA-N
XLogP8.30
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.87
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161347427?
The IUPAC name of CID 161347427 (CID 161347427) is not available.
What is the SMILES notation for CID 161347427?
The canonical SMILES for CID 161347427 is COC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(Br)cs1.[2H][2H].[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.[C-]#[N+]c1cccc(B(O)O)c1.
What is the InChIKey of CID 161347427?
The InChIKey is VNMIWGMJUXDRRU-WYHRAZCNSA-N. The full InChI is InChI=1S/C20H24N2O3S2.C13H20BrNO3S2.C7H6BNO2.H2/c1-19(2,3)27(24)22-20(4,12-18(23)25-6)17-11-15(13-26-17)14-8-7-9-16(10-14)21-5;1-12(2,3)20(17)15-13(4,7-11(16)18-5)10-6-9(14)8-19-10;1-9-7-4-2-3-6(5-7)8(10)11;/h7-11,13,22H,12H2,1-4,6H3;6,8,15H,7H2,1-5H3;2-5,10-11H;1H/t20-,27?;13-,20?;;/m00../s1/i;;;1+1D.
What are the key properties of CID 161347427?
CID 161347427 has a molecular weight of 937.87 g/mol, XLogP of 8.30, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161347427 is sourced from PubChem (CID 161347427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).