CID 167534969

C124H153FIN21O14 — CID 167534969

IUPAC—
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCCc2nc(C3(C(=O)O)CCC3)ccc21.Cc1cnc(CC(=O)C2(c3ccc4c(n3)CCCN4C(=O)OC(C)(C)C)CCC2)c(N)c1.Cc1cnc(N)c(N)c1.Cc1cnc2c(c1)N=C(C1(c3ccc4c(n3)CCCN4)CCC1)C2.Cc1cnc2c(c1)N=C(C1(c3ccc4c(n3)CCCN4C(=O)C3CC3)CCC1)C2.Cc1cnc2c(c1)N=C(C1(c3ccc4c(n3)CCCN4C(=O)OC(C)(C)C)CCC1)C2.FI.O=C(O)C1CC1
InChIInChI=1S/C25H32N4O3.C25H30N4O2.C24H26N4O.C20H22N4.C18H24N2O4.C6H9N3.C4H6O2.C2H4O2.FI/c1-16-13-17(26)19(27-15-16)14-22(30)25(10-6-11-25)21-9-8-20-18(28-21)7-5-12-29(20)23(31)32-24(2,3)4;1-16-13-19-18(26-15-16)14-22(28-19)25(10-6-11-25)21-9-8-20-17(27-21)7-5-12-29(20)23(30)31-24(2,3)4;1-15-12-19-18(25-14-15)13-22(27-19)24(9-3-10-24)21-8-7-20-17(26-21)4-2-11-28(20)23(29)16-5-6-16;1-13-10-17-16(22-12-13)11-19(24-17)20(7-3-8-20)18-6-5-14-15(23-18)4-2-9-21-14;1-17(2,3)24-16(23)20-11-4-6-12-13(20)7-8-14(19-12)18(15(21)22)9-5-10-18;1-4-2-5(7)6(8)9-3-4;5-4(6)3-1-2-3;1-2(3)4;1-2/h8-9,13,15H,5-7,10-12,14,26H2,1-4H3;8-9,13,15H,5-7,10-12,14H2,1-4H3;7-8,12,14,16H,2-6,9-11,13H2,1H3;5-6,10,12,21H,2-4,7-9,11H2,1H3;7-8H,4-6,9-11H2,1-3H3,(H,21,22);2-3H,7H2,1H3,(H2,8,9);3H,1-2H2,(H,5,6);1H3,(H,3,4);
InChIKeyLSVBEGFYRPXGLS-UHFFFAOYSA-N
MW2307.62 g/mol
LogP23.34
Rot. Bonds14

About CID 167534969

CID 167534969 (PubChem CID 167534969) has the molecular formula C124H153FIN21O14 and a molecular weight of 2307.62 g/mol.

Molecular Properties

Compound NameCID 167534969
PubChem CID167534969
Molecular FormulaC124H153FIN21O14
Molecular Weight2307.62 g/mol
Exact Mass2306.09
IUPAC Name—
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCCc2nc(C3(C(=O)O)CCC3)ccc21.Cc1cnc(CC(=O)C2(c3ccc4c(n3)CCCN4C(=O)OC(C)(C)C)CCC2)c(N)c1.Cc1cnc(N)c(N)c1.Cc1cnc2c(c1)N=C(C1(c3ccc4c(n3)CCCN4)CCC1)C2.Cc1cnc2c(c1)N=C(C1(c3ccc4c(n3)CCCN4C(=O)C3CC3)CCC1)C2.Cc1cnc2c(c1)N=C(C1(c3ccc4c(n3)CCCN4C(=O)OC(C)(C)C)CCC1)C2.FI.O=C(O)C1CC1
InChIInChI=1S/C25H32N4O3.C25H30N4O2.C24H26N4O.C20H22N4.C18H24N2O4.C6H9N3.C4H6O2.C2H4O2.FI/c1-16-13-17(26)19(27-15-16)14-22(30)25(10-6-11-25)21-9-8-20-18(28-21)7-5-12-29(20)23(31)32-24(2,3)4;1-16-13-19-18(26-15-16)14-22(28-19)25(10-6-11-25)21-9-8-20-17(27-21)7-5-12-29(20)23(30)31-24(2,3)4;1-15-12-19-18(25-14-15)13-22(27-19)24(9-3-10-24)21-8-7-20-17(26-21)4-2-11-28(20)23(29)16-5-6-16;1-13-10-17-16(22-12-13)11-19(24-17)20(7-3-8-20)18-6-5-14-15(23-18)4-2-9-21-14;1-17(2,3)24-16(23)20-11-4-6-12-13(20)7-8-14(19-12)18(15(21)22)9-5-10-18;1-4-2-5(7)6(8)9-3-4;5-4(6)3-1-2-3;1-2(3)4;1-2/h8-9,13,15H,5-7,10-12,14,26H2,1-4H3;8-9,13,15H,5-7,10-12,14H2,1-4H3;7-8,12,14,16H,2-6,9-11,13H2,1H3;5-6,10,12,21H,2-4,7-9,11H2,1H3;7-8H,4-6,9-11H2,1-3H3,(H,21,22);2-3H,7H2,1H3,(H2,8,9);3H,1-2H2,(H,5,6);1H3,(H,3,4);
InChIKeyLSVBEGFYRPXGLS-UHFFFAOYSA-N
XLogP23.34
TPSA493.97 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002307.62
LogP ≤ 523.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167534969?
The IUPAC name of CID 167534969 (CID 167534969) is not available.
What is the SMILES notation for CID 167534969?
The canonical SMILES for CID 167534969 is CC(=O)O.CC(C)(C)OC(=O)N1CCCc2nc(C3(C(=O)O)CCC3)ccc21.Cc1cnc(CC(=O)C2(c3ccc4c(n3)CCCN4C(=O)OC(C)(C)C)CCC2)c(N)c1.Cc1cnc(N)c(N)c1.Cc1cnc2c(c1)N=C(C1(c3ccc4c(n3)CCCN4)CCC1)C2.Cc1cnc2c(c1)N=C(C1(c3ccc4c(n3)CCCN4C(=O)C3CC3)CCC1)C2.Cc1cnc2c(c1)N=C(C1(c3ccc4c(n3)CCCN4C(=O)OC(C)(C)C)CCC1)C2.FI.O=C(O)C1CC1.
What is the InChIKey of CID 167534969?
The InChIKey is LSVBEGFYRPXGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3.C25H30N4O2.C24H26N4O.C20H22N4.C18H24N2O4.C6H9N3.C4H6O2.C2H4O2.FI/c1-16-13-17(26)19(27-15-16)14-22(30)25(10-6-11-25)21-9-8-20-18(28-21)7-5-12-29(20)23(31)32-24(2,3)4;1-16-13-19-18(26-15-16)14-22(28-19)25(10-6-11-25)21-9-8-20-17(27-21)7-5-12-29(20)23(30)31-24(2,3)4;1-15-12-19-18(25-14-15)13-22(27-19)24(9-3-10-24)21-8-7-20-17(26-21)4-2-11-28(20)23(29)16-5-6-16;1-13-10-17-16(22-12-13)11-19(24-17)20(7-3-8-20)18-6-5-14-15(23-18)4-2-9-21-14;1-17(2,3)24-16(23)20-11-4-6-12-13(20)7-8-14(19-12)18(15(21)22)9-5-10-18;1-4-2-5(7)6(8)9-3-4;5-4(6)3-1-2-3;1-2(3)4;1-2/h8-9,13,15H,5-7,10-12,14,26H2,1-4H3;8-9,13,15H,5-7,10-12,14H2,1-4H3;7-8,12,14,16H,2-6,9-11,13H2,1H3;5-6,10,12,21H,2-4,7-9,11H2,1H3;7-8H,4-6,9-11H2,1-3H3,(H,21,22);2-3H,7H2,1H3,(H2,8,9);3H,1-2H2,(H,5,6);1H3,(H,3,4);.
What are the key properties of CID 167534969?
CID 167534969 has a molecular weight of 2307.62 g/mol, XLogP of 23.34, 14 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167534969 is sourced from PubChem (CID 167534969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).