CID 167565160

C111H142Br5N27O17S10 — CID 167565160

IUPAC—
SMILESC.C.C.CCC(C(=O)Nc1cccc(Br)n1)N(C)C(=O)OC(C)(C)C.CCC(NC)C(=O)Nc1cccc(Br)n1.CC[C@@H](C(=O)Nc1cccc(Br)n1)N(C)C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.CC[C@H](C(=O)Nc1cccc(Br)n1)N(C)C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/2C26H26BrN7O3.C16H16N4O3.C15H22BrN3O3.C10H14BrN3O.C10H19NO4.C5H5BrN2.3CH4.S4.S3.S2.H2S/c2*1-5-20(26(37)31-23-8-6-7-22(27)30-23)33(4)24(36)14-34-21-10-9-17(18-12-28-16(3)29-13-18)11-19(21)25(32-34)15(2)35;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;1-6-10(19(5)14(21)22-15(2,3)4)13(20)18-12-9-7-8-11(16)17-12;1-3-7(12-2)10(15)14-9-6-4-5-8(11)13-9;1-6-7(8(12)13)11(5)9(14)15-10(2,3)4;6-4-2-1-3-5(7)8-4;;;;1-3-4-2;1-3-2;1-2;/h2*6-13,20H,5,14H2,1-4H3,(H,30,31,37);3-7,17,20H,8H2,1-2H3,(H,22,23);7-10H,6H2,1-5H3,(H,17,18,20);4-7,12H,3H2,1-2H3,(H,13,14,15);7H,6H2,1-5H3,(H,12,13);1-3H,(H2,7,8);3*1H4;;;;1H2/b;;17-16+;;;;;;;;;;;/t2*20-;;;;7-;;;;;;;;/m10...0......../s1
InChIKeyFEKIYLIAVVKOLE-WJKKDMKSSA-N
MW2846.72 g/mol
LogP20.33
Rot. Bonds33

About CID 167565160

CID 167565160 (PubChem CID 167565160) has the molecular formula C111H142Br5N27O17S10 and a molecular weight of 2846.72 g/mol.

Molecular Properties

Compound NameCID 167565160
PubChem CID167565160
Molecular FormulaC111H142Br5N27O17S10
Molecular Weight2846.72 g/mol
Exact Mass2839.42
IUPAC Name—
SMILESC.C.C.CCC(C(=O)Nc1cccc(Br)n1)N(C)C(=O)OC(C)(C)C.CCC(NC)C(=O)Nc1cccc(Br)n1.CC[C@@H](C(=O)Nc1cccc(Br)n1)N(C)C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.CC[C@H](C(=O)Nc1cccc(Br)n1)N(C)C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/2C26H26BrN7O3.C16H16N4O3.C15H22BrN3O3.C10H14BrN3O.C10H19NO4.C5H5BrN2.3CH4.S4.S3.S2.H2S/c2*1-5-20(26(37)31-23-8-6-7-22(27)30-23)33(4)24(36)14-34-21-10-9-17(18-12-28-16(3)29-13-18)11-19(21)25(32-34)15(2)35;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;1-6-10(19(5)14(21)22-15(2,3)4)13(20)18-12-9-7-8-11(16)17-12;1-3-7(12-2)10(15)14-9-6-4-5-8(11)13-9;1-6-7(8(12)13)11(5)9(14)15-10(2,3)4;6-4-2-1-3-5(7)8-4;;;;1-3-4-2;1-3-2;1-2;/h2*6-13,20H,5,14H2,1-4H3,(H,30,31,37);3-7,17,20H,8H2,1-2H3,(H,22,23);7-10H,6H2,1-5H3,(H,17,18,20);4-7,12H,3H2,1-2H3,(H,13,14,15);7H,6H2,1-5H3,(H,12,13);1-3H,(H2,7,8);3*1H4;;;;1H2/b;;17-16+;;;;;;;;;;;/t2*20-;;;;7-;;;;;;;;/m10...0......../s1
InChIKeyFEKIYLIAVVKOLE-WJKKDMKSSA-N
XLogP20.33
TPSA593.27 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds33
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002846.72
LogP ≤ 520.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167565160?
The IUPAC name of CID 167565160 (CID 167565160) is not available.
What is the SMILES notation for CID 167565160?
The canonical SMILES for CID 167565160 is C.C.C.CCC(C(=O)Nc1cccc(Br)n1)N(C)C(=O)OC(C)(C)C.CCC(NC)C(=O)Nc1cccc(Br)n1.CC[C@@H](C(=O)Nc1cccc(Br)n1)N(C)C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.CC[C@H](C(=O)Nc1cccc(Br)n1)N(C)C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O.
What is the InChIKey of CID 167565160?
The InChIKey is FEKIYLIAVVKOLE-WJKKDMKSSA-N. The full InChI is InChI=1S/2C26H26BrN7O3.C16H16N4O3.C15H22BrN3O3.C10H14BrN3O.C10H19NO4.C5H5BrN2.3CH4.S4.S3.S2.H2S/c2*1-5-20(26(37)31-23-8-6-7-22(27)30-23)33(4)24(36)14-34-21-10-9-17(18-12-28-16(3)29-13-18)11-19(21)25(32-34)15(2)35;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;1-6-10(19(5)14(21)22-15(2,3)4)13(20)18-12-9-7-8-11(16)17-12;1-3-7(12-2)10(15)14-9-6-4-5-8(11)13-9;1-6-7(8(12)13)11(5)9(14)15-10(2,3)4;6-4-2-1-3-5(7)8-4;;;;1-3-4-2;1-3-2;1-2;/h2*6-13,20H,5,14H2,1-4H3,(H,30,31,37);3-7,17,20H,8H2,1-2H3,(H,22,23);7-10H,6H2,1-5H3,(H,17,18,20);4-7,12H,3H2,1-2H3,(H,13,14,15);7H,6H2,1-5H3,(H,12,13);1-3H,(H2,7,8);3*1H4;;;;1H2/b;;17-16+;;;;;;;;;;;/t2*20-;;;;7-;;;;;;;;/m10...0......../s1.
What are the key properties of CID 167565160?
CID 167565160 has a molecular weight of 2846.72 g/mol, XLogP of 20.33, 33 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167565160 is sourced from PubChem (CID 167565160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).