CID 161317029

C133H156B3BrClFN29O16S6 — CID 161317029

IUPAC—
SMILESC=C(C)B(O)O.C=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(SC)nc12.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/C31H38N6O4S.C28H33BrN6O4S.C28H34N6O4S.C19H19N5S.C13H15N.C6H6BFO2.C5H3ClN4S.C3H7BO2.BHNS/c1-18(2)22-17-32-37-25(22)33-26(42-9)34-27(37)35(28(38)40-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)41-31(6,7)8;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/h10-13,17,19H,1,14-16H2,2-9H3;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/t19-;16-;17-;14-;11-;;;;/m11111..../s1
InChIKeyDYTYKTIIICTUPJ-WOIMCCOGSA-N
MW2776.09 g/mol
LogP26.48
Rot. Bonds15

About CID 161317029

CID 161317029 (PubChem CID 161317029) has the molecular formula C133H156B3BrClFN29O16S6 and a molecular weight of 2776.09 g/mol.

Molecular Properties

Compound NameCID 161317029
PubChem CID161317029
Molecular FormulaC133H156B3BrClFN29O16S6
Molecular Weight2776.09 g/mol
Exact Mass2772.97
IUPAC Name—
SMILESC=C(C)B(O)O.C=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(SC)nc12.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/C31H38N6O4S.C28H33BrN6O4S.C28H34N6O4S.C19H19N5S.C13H15N.C6H6BFO2.C5H3ClN4S.C3H7BO2.BHNS/c1-18(2)22-17-32-37-25(22)33-26(42-9)34-27(37)35(28(38)40-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)41-31(6,7)8;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/h10-13,17,19H,1,14-16H2,2-9H3;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/t19-;16-;17-;14-;11-;;;;/m11111..../s1
InChIKeyDYTYKTIIICTUPJ-WOIMCCOGSA-N
XLogP26.48
TPSA531.94 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds15
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002776.09
LogP ≤ 526.48
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 161317029?
The IUPAC name of CID 161317029 (CID 161317029) is not available.
What is the SMILES notation for CID 161317029?
The canonical SMILES for CID 161317029 is C=C(C)B(O)O.C=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(SC)nc12.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 161317029?
The InChIKey is DYTYKTIIICTUPJ-WOIMCCOGSA-N. The full InChI is InChI=1S/C31H38N6O4S.C28H33BrN6O4S.C28H34N6O4S.C19H19N5S.C13H15N.C6H6BFO2.C5H3ClN4S.C3H7BO2.BHNS/c1-18(2)22-17-32-37-25(22)33-26(42-9)34-27(37)35(28(38)40-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)41-31(6,7)8;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/h10-13,17,19H,1,14-16H2,2-9H3;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/t19-;16-;17-;14-;11-;;;;/m11111..../s1.
What are the key properties of CID 161317029?
CID 161317029 has a molecular weight of 2776.09 g/mol, XLogP of 26.48, 15 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161317029 is sourced from PubChem (CID 161317029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).