CID 163587282

C108H126B2Br2Cl5F2N22O19S — CID 163587282

IUPAC—
SMILESCC#N.CC(=O)OC1CCC(C(=O)NCc2nccnc2Cl)CC1.CC(=O)OC1CCC(C(=O)O)CC1.CC(=O)OC1CCCC(c2nc(Br)c3c(Cl)nccn23)C1.CC(=O)OC1CCCC(c2ncc3c(Cl)nccn23)C1.COc1cccc(Oc2ccc(-c3nc(C4CCC(O)CC4)n4ccnc(N)c34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cl.NCc1nccnc1Cl.Nc1nccn2c(C3CCC(O)CC3)nc(Br)c12.[B]=NS
InChIInChI=1S/C25H25FN4O3.C14H15BrClN3O2.C14H18ClN3O3.C14H16ClN3O2.C13H12BFO4.C12H15BrN4O.C9H14O4.C5H6ClN3.C2H3N.BHNS.ClH/c1-32-19-3-2-4-20(21(19)26)33-18-11-7-15(8-12-18)22-23-24(27)28-13-14-30(23)25(29-22)16-5-9-17(31)10-6-16;1-8(20)21-10-4-2-3-9(7-10)14-18-12(15)11-13(16)17-5-6-19(11)14;1-9(19)21-11-4-2-10(3-5-11)14(20)18-8-12-13(15)17-7-6-16-12;1-9(19)20-11-4-2-3-10(7-11)14-17-8-12-13(15)16-5-6-18(12)14;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;13-10-9-11(14)15-5-6-17(9)12(16-10)7-1-3-8(18)4-2-7;1-6(10)13-8-4-2-7(3-5-8)9(11)12;6-5-4(3-7)8-1-2-9-5;2*1-2-3;/h2-4,7-8,11-14,16-17,31H,5-6,9-10H2,1H3,(H2,27,28);5-6,9-10H,2-4,7H2,1H3;6-7,10-11H,2-5,8H2,1H3,(H,18,20);5-6,8,10-11H,2-4,7H2,1H3;2-8,16-17H,1H3;5-8,18H,1-4H2,(H2,14,15);7-8H,2-5H2,1H3,(H,11,12);1-2H,3,7H2;1H3;3H;1H
InChIKeyWXLOBJBRLIJIFC-UHFFFAOYSA-N
MW2465.09 g/mol
LogP19.83
Rot. Bonds21

About CID 163587282

CID 163587282 (PubChem CID 163587282) has the molecular formula C108H126B2Br2Cl5F2N22O19S and a molecular weight of 2465.09 g/mol.

Molecular Properties

Compound NameCID 163587282
PubChem CID163587282
Molecular FormulaC108H126B2Br2Cl5F2N22O19S
Molecular Weight2465.09 g/mol
Exact Mass2459.63
IUPAC Name—
SMILESCC#N.CC(=O)OC1CCC(C(=O)NCc2nccnc2Cl)CC1.CC(=O)OC1CCC(C(=O)O)CC1.CC(=O)OC1CCCC(c2nc(Br)c3c(Cl)nccn23)C1.CC(=O)OC1CCCC(c2ncc3c(Cl)nccn23)C1.COc1cccc(Oc2ccc(-c3nc(C4CCC(O)CC4)n4ccnc(N)c34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cl.NCc1nccnc1Cl.Nc1nccn2c(C3CCC(O)CC3)nc(Br)c12.[B]=NS
InChIInChI=1S/C25H25FN4O3.C14H15BrClN3O2.C14H18ClN3O3.C14H16ClN3O2.C13H12BFO4.C12H15BrN4O.C9H14O4.C5H6ClN3.C2H3N.BHNS.ClH/c1-32-19-3-2-4-20(21(19)26)33-18-11-7-15(8-12-18)22-23-24(27)28-13-14-30(23)25(29-22)16-5-9-17(31)10-6-16;1-8(20)21-10-4-2-3-9(7-10)14-18-12(15)11-13(16)17-5-6-19(11)14;1-9(19)21-11-4-2-10(3-5-11)14(20)18-8-12-13(15)17-7-6-16-12;1-9(19)20-11-4-2-3-10(7-11)14-17-8-12-13(15)16-5-6-18(12)14;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;13-10-9-11(14)15-5-6-17(9)12(16-10)7-1-3-8(18)4-2-7;1-6(10)13-8-4-2-7(3-5-8)9(11)12;6-5-4(3-7)8-1-2-9-5;2*1-2-3;/h2-4,7-8,11-14,16-17,31H,5-6,9-10H2,1H3,(H2,27,28);5-6,9-10H,2-4,7H2,1H3;6-7,10-11H,2-5,8H2,1H3,(H,18,20);5-6,8,10-11H,2-4,7H2,1H3;2-8,16-17H,1H3;5-8,18H,1-4H2,(H2,14,15);7-8H,2-5H2,1H3,(H,11,12);1-2H,3,7H2;1H3;3H;1H
InChIKeyWXLOBJBRLIJIFC-UHFFFAOYSA-N
XLogP19.83
TPSA575.97 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds21
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002465.09
LogP ≤ 519.83
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163587282?
The IUPAC name of CID 163587282 (CID 163587282) is not available.
What is the SMILES notation for CID 163587282?
The canonical SMILES for CID 163587282 is CC#N.CC(=O)OC1CCC(C(=O)NCc2nccnc2Cl)CC1.CC(=O)OC1CCC(C(=O)O)CC1.CC(=O)OC1CCCC(c2nc(Br)c3c(Cl)nccn23)C1.CC(=O)OC1CCCC(c2ncc3c(Cl)nccn23)C1.COc1cccc(Oc2ccc(-c3nc(C4CCC(O)CC4)n4ccnc(N)c34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cl.NCc1nccnc1Cl.Nc1nccn2c(C3CCC(O)CC3)nc(Br)c12.[B]=NS.
What is the InChIKey of CID 163587282?
The InChIKey is WXLOBJBRLIJIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3.C14H15BrClN3O2.C14H18ClN3O3.C14H16ClN3O2.C13H12BFO4.C12H15BrN4O.C9H14O4.C5H6ClN3.C2H3N.BHNS.ClH/c1-32-19-3-2-4-20(21(19)26)33-18-11-7-15(8-12-18)22-23-24(27)28-13-14-30(23)25(29-22)16-5-9-17(31)10-6-16;1-8(20)21-10-4-2-3-9(7-10)14-18-12(15)11-13(16)17-5-6-19(11)14;1-9(19)21-11-4-2-10(3-5-11)14(20)18-8-12-13(15)17-7-6-16-12;1-9(19)20-11-4-2-3-10(7-11)14-17-8-12-13(15)16-5-6-18(12)14;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;13-10-9-11(14)15-5-6-17(9)12(16-10)7-1-3-8(18)4-2-7;1-6(10)13-8-4-2-7(3-5-8)9(11)12;6-5-4(3-7)8-1-2-9-5;2*1-2-3;/h2-4,7-8,11-14,16-17,31H,5-6,9-10H2,1H3,(H2,27,28);5-6,9-10H,2-4,7H2,1H3;6-7,10-11H,2-5,8H2,1H3,(H,18,20);5-6,8,10-11H,2-4,7H2,1H3;2-8,16-17H,1H3;5-8,18H,1-4H2,(H2,14,15);7-8H,2-5H2,1H3,(H,11,12);1-2H,3,7H2;1H3;3H;1H.
What are the key properties of CID 163587282?
CID 163587282 has a molecular weight of 2465.09 g/mol, XLogP of 19.83, 21 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163587282 is sourced from PubChem (CID 163587282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).