CID 158922469

C108H115Br3N18O24S6 — CID 158922469

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)OCc1ccccc1.CCO.Nc1cccc(Br)n1.O=C(Nc1cccc(Br)n1)[C@H]1NCC[C@H]1N1C(=O)c2ccccc2C1=O.S.S=S.S=S=S
InChIInChI=1S/C25H26N2O6.C23H23BrN4O5.C18H15BrN4O3.C18H20N2O6.C16H14N4O3.C5H5BrN2.C2H6O.CH4.S3.S2.H2S/c1-25(2,3)33-24(31)26-14-13-19(20(26)23(30)32-15-16-9-5-4-6-10-16)27-21(28)17-11-7-8-12-18(17)22(27)29;1-23(2,3)33-22(32)27-12-11-15(18(27)19(29)26-17-10-6-9-16(24)25-17)28-20(30)13-7-4-5-8-14(13)21(28)31;19-13-6-3-7-14(21-13)22-16(24)15-12(8-9-20-15)23-17(25)10-4-1-2-5-11(10)18(23)26;1-18(2,3)26-17(25)19-9-8-12(13(19)16(23)24)20-14(21)10-6-4-5-7-11(10)15(20)22;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;6-4-2-1-3-5(7)8-4;1-2-3;;1-3-2;1-2;/h4-12,19-20H,13-15H2,1-3H3;4-10,15,18H,11-12H2,1-3H3,(H,25,26,29);1-7,12,15,20H,8-9H2,(H,21,22,24);4-7,12-13H,8-9H2,1-3H3,(H,23,24);3-7H,8H2,1-2H3,(H,22,23);1-3H,(H2,7,8);3H,2H2,1H3;1H4;;;1H2/t19-,20+;15-,18+;12-,15+;12-,13+;;;;;;;/m1111......./s1
InChIKeyJHZWXQSOVYFLFZ-KKYLHTIISA-N
MW2481.32 g/mol
LogP14.67
Rot. Bonds16

About CID 158922469

CID 158922469 (PubChem CID 158922469) has the molecular formula C108H115Br3N18O24S6 and a molecular weight of 2481.32 g/mol.

Molecular Properties

Compound NameCID 158922469
PubChem CID158922469
Molecular FormulaC108H115Br3N18O24S6
Molecular Weight2481.32 g/mol
Exact Mass2476.42
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)OCc1ccccc1.CCO.Nc1cccc(Br)n1.O=C(Nc1cccc(Br)n1)[C@H]1NCC[C@H]1N1C(=O)c2ccccc2C1=O.S.S=S.S=S=S
InChIInChI=1S/C25H26N2O6.C23H23BrN4O5.C18H15BrN4O3.C18H20N2O6.C16H14N4O3.C5H5BrN2.C2H6O.CH4.S3.S2.H2S/c1-25(2,3)33-24(31)26-14-13-19(20(26)23(30)32-15-16-9-5-4-6-10-16)27-21(28)17-11-7-8-12-18(17)22(27)29;1-23(2,3)33-22(32)27-12-11-15(18(27)19(29)26-17-10-6-9-16(24)25-17)28-20(30)13-7-4-5-8-14(13)21(28)31;19-13-6-3-7-14(21-13)22-16(24)15-12(8-9-20-15)23-17(25)10-4-1-2-5-11(10)18(23)26;1-18(2,3)26-17(25)19-9-8-12(13(19)16(23)24)20-14(21)10-6-4-5-7-11(10)15(20)22;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;6-4-2-1-3-5(7)8-4;1-2-3;;1-3-2;1-2;/h4-12,19-20H,13-15H2,1-3H3;4-10,15,18H,11-12H2,1-3H3,(H,25,26,29);1-7,12,15,20H,8-9H2,(H,21,22,24);4-7,12-13H,8-9H2,1-3H3,(H,23,24);3-7H,8H2,1-2H3,(H,22,23);1-3H,(H2,7,8);3H,2H2,1H3;1H4;;;1H2/t19-,20+;15-,18+;12-,15+;12-,13+;;;;;;;/m1111......./s1
InChIKeyJHZWXQSOVYFLFZ-KKYLHTIISA-N
XLogP14.67
TPSA554.86 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds16
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002481.32
LogP ≤ 514.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158922469?
The IUPAC name of CID 158922469 (CID 158922469) is not available.
What is the SMILES notation for CID 158922469?
The canonical SMILES for CID 158922469 is C.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)OCc1ccccc1.CCO.Nc1cccc(Br)n1.O=C(Nc1cccc(Br)n1)[C@H]1NCC[C@H]1N1C(=O)c2ccccc2C1=O.S.S=S.S=S=S.
What is the InChIKey of CID 158922469?
The InChIKey is JHZWXQSOVYFLFZ-KKYLHTIISA-N. The full InChI is InChI=1S/C25H26N2O6.C23H23BrN4O5.C18H15BrN4O3.C18H20N2O6.C16H14N4O3.C5H5BrN2.C2H6O.CH4.S3.S2.H2S/c1-25(2,3)33-24(31)26-14-13-19(20(26)23(30)32-15-16-9-5-4-6-10-16)27-21(28)17-11-7-8-12-18(17)22(27)29;1-23(2,3)33-22(32)27-12-11-15(18(27)19(29)26-17-10-6-9-16(24)25-17)28-20(30)13-7-4-5-8-14(13)21(28)31;19-13-6-3-7-14(21-13)22-16(24)15-12(8-9-20-15)23-17(25)10-4-1-2-5-11(10)18(23)26;1-18(2,3)26-17(25)19-9-8-12(13(19)16(23)24)20-14(21)10-6-4-5-7-11(10)15(20)22;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;6-4-2-1-3-5(7)8-4;1-2-3;;1-3-2;1-2;/h4-12,19-20H,13-15H2,1-3H3;4-10,15,18H,11-12H2,1-3H3,(H,25,26,29);1-7,12,15,20H,8-9H2,(H,21,22,24);4-7,12-13H,8-9H2,1-3H3,(H,23,24);3-7H,8H2,1-2H3,(H,22,23);1-3H,(H2,7,8);3H,2H2,1H3;1H4;;;1H2/t19-,20+;15-,18+;12-,15+;12-,13+;;;;;;;/m1111......./s1.
What are the key properties of CID 158922469?
CID 158922469 has a molecular weight of 2481.32 g/mol, XLogP of 14.67, 16 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158922469 is sourced from PubChem (CID 158922469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).