CID 158255331

C107H138BCl3F4N32O18U — CID 158255331

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N2C(=O)Cc3cnc(Nc4ccc(F)cc4)nc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Cl)ncc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(F)cc3)ncc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])C1.O=C1Cc2cnc(Nc3ccc(F)cc3)nc2N1[C@@H]1CCCNC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.[3H][B].[U]
InChIInChI=1S/C22H26FN5O3.C20H25FN6O4.C20H27FN6O2.C17H18FN5O.C14H20ClN5O4.C10H20N2O2.C4HCl2N3O2.BH.U/c1-22(2,3)31-21(30)27-10-4-5-17(13-27)28-18(29)11-14-12-24-20(26-19(14)28)25-16-8-6-15(23)7-9-16;1-20(2,3)31-19(28)26-10-4-5-15(12-26)23-17-16(27(29)30)11-22-18(25-17)24-14-8-6-13(21)7-9-14;1-20(2,3)29-19(28)27-10-4-5-15(12-27)24-17-16(22)11-23-18(26-17)25-14-8-6-13(21)7-9-14;18-12-3-5-13(6-4-12)21-17-20-9-11-8-15(24)23(16(11)22-17)14-2-1-7-19-10-14;1-14(2,3)24-13(21)19-6-4-5-9(8-19)17-11-10(20(22)23)7-16-12(15)18-11;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;5-3-2(9(10)11)1-7-4(6)8-3;;/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,24,25,26);6-9,11,15H,4-5,10,12H2,1-3H3,(H2,22,23,24,25);6-9,11,15H,4-5,10,12,22H2,1-3H3,(H2,23,24,25,26);3-6,9,14,19H,1-2,7-8,10H2,(H,20,21,22);7,9H,4-6,8H2,1-3H3,(H,16,17,18);8H,4-7,11H2,1-3H3;1H;1H;/t17-;2*15-;14-;9-;8-;;;/m111111.../s1/i;;;;;;;1T;
InChIKeyGZDUTCISIYLZSW-CBCWCPOISA-N
MW2593.69 g/mol
LogP18.72
Rot. Bonds19

About CID 158255331

CID 158255331 (PubChem CID 158255331) has the molecular formula C107H138BCl3F4N32O18U and a molecular weight of 2593.69 g/mol.

Molecular Properties

Compound NameCID 158255331
PubChem CID158255331
Molecular FormulaC107H138BCl3F4N32O18U
Molecular Weight2593.69 g/mol
Exact Mass2591.06
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N2C(=O)Cc3cnc(Nc4ccc(F)cc4)nc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Cl)ncc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(F)cc3)ncc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])C1.O=C1Cc2cnc(Nc3ccc(F)cc3)nc2N1[C@@H]1CCCNC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.[3H][B].[U]
InChIInChI=1S/C22H26FN5O3.C20H25FN6O4.C20H27FN6O2.C17H18FN5O.C14H20ClN5O4.C10H20N2O2.C4HCl2N3O2.BH.U/c1-22(2,3)31-21(30)27-10-4-5-17(13-27)28-18(29)11-14-12-24-20(26-19(14)28)25-16-8-6-15(23)7-9-16;1-20(2,3)31-19(28)26-10-4-5-15(12-26)23-17-16(27(29)30)11-22-18(25-17)24-14-8-6-13(21)7-9-14;1-20(2,3)29-19(28)27-10-4-5-15(12-27)24-17-16(22)11-23-18(26-17)25-14-8-6-13(21)7-9-14;18-12-3-5-13(6-4-12)21-17-20-9-11-8-15(24)23(16(11)22-17)14-2-1-7-19-10-14;1-14(2,3)24-13(21)19-6-4-5-9(8-19)17-11-10(20(22)23)7-16-12(15)18-11;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;5-3-2(9(10)11)1-7-4(6)8-3;;/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,24,25,26);6-9,11,15H,4-5,10,12H2,1-3H3,(H2,22,23,24,25);6-9,11,15H,4-5,10,12,22H2,1-3H3,(H2,23,24,25,26);3-6,9,14,19H,1-2,7-8,10H2,(H,20,21,22);7,9H,4-6,8H2,1-3H3,(H,16,17,18);8H,4-7,11H2,1-3H3;1H;1H;/t17-;2*15-;14-;9-;8-;;;/m111111.../s1/i;;;;;;;1T;
InChIKeyGZDUTCISIYLZSW-CBCWCPOISA-N
XLogP18.72
TPSA620.70 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds19
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002593.69
LogP ≤ 518.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158255331?
The IUPAC name of CID 158255331 (CID 158255331) is not available.
What is the SMILES notation for CID 158255331?
The canonical SMILES for CID 158255331 is CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N2C(=O)Cc3cnc(Nc4ccc(F)cc4)nc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Cl)ncc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(F)cc3)ncc2N)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])C1.O=C1Cc2cnc(Nc3ccc(F)cc3)nc2N1[C@@H]1CCCNC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.[3H][B].[U].
What is the InChIKey of CID 158255331?
The InChIKey is GZDUTCISIYLZSW-CBCWCPOISA-N. The full InChI is InChI=1S/C22H26FN5O3.C20H25FN6O4.C20H27FN6O2.C17H18FN5O.C14H20ClN5O4.C10H20N2O2.C4HCl2N3O2.BH.U/c1-22(2,3)31-21(30)27-10-4-5-17(13-27)28-18(29)11-14-12-24-20(26-19(14)28)25-16-8-6-15(23)7-9-16;1-20(2,3)31-19(28)26-10-4-5-15(12-26)23-17-16(27(29)30)11-22-18(25-17)24-14-8-6-13(21)7-9-14;1-20(2,3)29-19(28)27-10-4-5-15(12-27)24-17-16(22)11-23-18(26-17)25-14-8-6-13(21)7-9-14;18-12-3-5-13(6-4-12)21-17-20-9-11-8-15(24)23(16(11)22-17)14-2-1-7-19-10-14;1-14(2,3)24-13(21)19-6-4-5-9(8-19)17-11-10(20(22)23)7-16-12(15)18-11;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;5-3-2(9(10)11)1-7-4(6)8-3;;/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,24,25,26);6-9,11,15H,4-5,10,12H2,1-3H3,(H2,22,23,24,25);6-9,11,15H,4-5,10,12,22H2,1-3H3,(H2,23,24,25,26);3-6,9,14,19H,1-2,7-8,10H2,(H,20,21,22);7,9H,4-6,8H2,1-3H3,(H,16,17,18);8H,4-7,11H2,1-3H3;1H;1H;/t17-;2*15-;14-;9-;8-;;;/m111111.../s1/i;;;;;;;1T;.
What are the key properties of CID 158255331?
CID 158255331 has a molecular weight of 2593.69 g/mol, XLogP of 18.72, 19 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158255331 is sourced from PubChem (CID 158255331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).