CID 159564882

C130H151B3Br2ClFN29O16S6 — CID 159564882

IUPAC—
SMILESC=C(C)B(O)O.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2ncc(Br)c2n1.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2ncc(Br)c2n1.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2nccc2n1.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2nccc2n1.N[C@@H]1CCC2=C(C1)c1ccccc1C2.OB(O)c1cccc(F)c1.S=c1nc(Cl)n2[nH]ccc2n1.[B]=NS
InChIInChI=1S/2C28H33BrN6O4S.C28H34N6O4S.C19H19N5S.C13H15N.C6H6BFO2.C5H3ClN4S.C3H7BO2.BHNS/c2*1-27(2,3)38-25(36)33(24-32-23(40-7)31-22-19(29)15-30-35(22)24)16-12-13-21-18(14-16)17-10-8-9-11-20(17)34(21)26(37)39-28(4,5)6;1-27(2,3)37-25(35)32(24-31-23(39-7)30-22-14-15-29-34(22)24)17-12-13-21-19(16-17)18-10-8-9-11-20(18)33(21)26(36)38-28(4,5)6;1-25-19-22-17-8-9-20-24(17)18(23-19)21-14-7-6-13-10-12-4-2-3-5-15(12)16(13)11-14;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;8-6-3-1-2-5(4-6)7(9)10;6-4-9-5(11)8-3-1-2-7-10(3)4;1-3(2)4(5)6;1-2-3/h2*8-11,15-16H,12-14H2,1-7H3;8-11,14-15,17H,12-13,16H2,1-7H3;2-5,8-9,14H,6-7,10-11H2,1H3,(H,21,22,23);1-4,11H,5-8,14H2;1-4,9-10H;1-2,7H;5-6H,1H2,2H3;3H/t2*16-;17-;14-;11-;;;;/m11111..../s1
InChIKeyUMDHUKKQWFHXRW-QBWXBZMVSA-N
MW2814.92 g/mol
LogP26.21
Rot. Bonds14

About CID 159564882

CID 159564882 (PubChem CID 159564882) has the molecular formula C130H151B3Br2ClFN29O16S6 and a molecular weight of 2814.92 g/mol.

Molecular Properties

Compound NameCID 159564882
PubChem CID159564882
Molecular FormulaC130H151B3Br2ClFN29O16S6
Molecular Weight2814.92 g/mol
Exact Mass2810.85
IUPAC Name—
SMILESC=C(C)B(O)O.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2ncc(Br)c2n1.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2ncc(Br)c2n1.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2nccc2n1.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2nccc2n1.N[C@@H]1CCC2=C(C1)c1ccccc1C2.OB(O)c1cccc(F)c1.S=c1nc(Cl)n2[nH]ccc2n1.[B]=NS
InChIInChI=1S/2C28H33BrN6O4S.C28H34N6O4S.C19H19N5S.C13H15N.C6H6BFO2.C5H3ClN4S.C3H7BO2.BHNS/c2*1-27(2,3)38-25(36)33(24-32-23(40-7)31-22-19(29)15-30-35(22)24)16-12-13-21-18(14-16)17-10-8-9-11-20(17)34(21)26(37)39-28(4,5)6;1-27(2,3)37-25(35)32(24-31-23(39-7)30-22-14-15-29-34(22)24)17-12-13-21-19(16-17)18-10-8-9-11-20(18)33(21)26(36)38-28(4,5)6;1-25-19-22-17-8-9-20-24(17)18(23-19)21-14-7-6-13-10-12-4-2-3-5-15(12)16(13)11-14;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;8-6-3-1-2-5(4-6)7(9)10;6-4-9-5(11)8-3-1-2-7-10(3)4;1-3(2)4(5)6;1-2-3/h2*8-11,15-16H,12-14H2,1-7H3;8-11,14-15,17H,12-13,16H2,1-7H3;2-5,8-9,14H,6-7,10-11H2,1H3,(H,21,22,23);1-4,11H,5-8,14H2;1-4,9-10H;1-2,7H;5-6H,1H2,2H3;3H/t2*16-;17-;14-;11-;;;;/m11111..../s1
InChIKeyUMDHUKKQWFHXRW-QBWXBZMVSA-N
XLogP26.21
TPSA531.94 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds14
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002814.92
LogP ≤ 526.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159564882?
The IUPAC name of CID 159564882 (CID 159564882) is not available.
What is the SMILES notation for CID 159564882?
The canonical SMILES for CID 159564882 is C=C(C)B(O)O.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2ncc(Br)c2n1.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2ncc(Br)c2n1.CSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3c(c4ccccc4n3C(=O)OC(C)(C)C)C2)n2nccc2n1.CSc1nc(N[C@@H]2CCC3=C(C2)c2ccccc2C3)n2nccc2n1.N[C@@H]1CCC2=C(C1)c1ccccc1C2.OB(O)c1cccc(F)c1.S=c1nc(Cl)n2[nH]ccc2n1.[B]=NS.
What is the InChIKey of CID 159564882?
The InChIKey is UMDHUKKQWFHXRW-QBWXBZMVSA-N. The full InChI is InChI=1S/2C28H33BrN6O4S.C28H34N6O4S.C19H19N5S.C13H15N.C6H6BFO2.C5H3ClN4S.C3H7BO2.BHNS/c2*1-27(2,3)38-25(36)33(24-32-23(40-7)31-22-19(29)15-30-35(22)24)16-12-13-21-18(14-16)17-10-8-9-11-20(17)34(21)26(37)39-28(4,5)6;1-27(2,3)37-25(35)32(24-31-23(39-7)30-22-14-15-29-34(22)24)17-12-13-21-19(16-17)18-10-8-9-11-20(18)33(21)26(36)38-28(4,5)6;1-25-19-22-17-8-9-20-24(17)18(23-19)21-14-7-6-13-10-12-4-2-3-5-15(12)16(13)11-14;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;8-6-3-1-2-5(4-6)7(9)10;6-4-9-5(11)8-3-1-2-7-10(3)4;1-3(2)4(5)6;1-2-3/h2*8-11,15-16H,12-14H2,1-7H3;8-11,14-15,17H,12-13,16H2,1-7H3;2-5,8-9,14H,6-7,10-11H2,1H3,(H,21,22,23);1-4,11H,5-8,14H2;1-4,9-10H;1-2,7H;5-6H,1H2,2H3;3H/t2*16-;17-;14-;11-;;;;/m11111..../s1.
What are the key properties of CID 159564882?
CID 159564882 has a molecular weight of 2814.92 g/mol, XLogP of 26.21, 14 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159564882 is sourced from PubChem (CID 159564882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).