CID 157379233

C99H116Br4Cl2N20O14S10 — CID 157379233

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)Nc1nc(Br)ccc1C1CC1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O.Cl.Cl.Nc1nc(Br)ccc1C1CC1.O=C(Nc1nc(Br)ccc1C1CC1)[C@H]1NC[C@H]2C[C@H]21.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C30H28BrN7O3.C19H24BrN3O3.C16H14N4O3.C14H16BrN3O.C11H17NO4.C8H9BrN2.CH4.2ClH.S4.S3.S2.H2S/c1-15(39)27-23-9-18(20-11-32-16(2)33-12-20)5-7-24(23)38(36-27)14-26(40)37-13-19-10-22(19)28(37)30(41)35-29-21(17-3-4-17)6-8-25(31)34-29;1-19(2,3)26-18(25)23-9-11-8-13(11)15(23)17(24)22-16-12(10-4-5-10)6-7-14(20)21-16;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;15-11-4-3-9(7-1-2-7)13(17-11)18-14(19)12-10-5-8(10)6-16-12;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;9-7-4-3-6(5-1-2-5)8(10)11-7;;;;1-3-4-2;1-3-2;1-2;/h5-9,11-12,17,19,22,28H,3-4,10,13-14H2,1-2H3,(H,34,35,41);6-7,10-11,13,15H,4-5,8-9H2,1-3H3,(H,21,22,24);3-7H,8H2,1-2H3,(H,22,23);3-4,7-8,10,12,16H,1-2,5-6H2,(H,17,18,19);6-8H,4-5H2,1-3H3,(H,13,14);3-5H,1-2H2,(H2,10,11);1H4;2*1H;;;;1H2/t19-,22-,28+;11-,13-,15+;;8-,10-,12+;6-,7-,8+;;;;;;;;/m11.11......../s1
InChIKeyKKQVMYKVQXLVKI-NIHOEXATSA-N
MW2521.33 g/mol
LogP18.00
Rot. Bonds19

About CID 157379233

CID 157379233 (PubChem CID 157379233) has the molecular formula C99H116Br4Cl2N20O14S10 and a molecular weight of 2521.33 g/mol.

Molecular Properties

Compound NameCID 157379233
PubChem CID157379233
Molecular FormulaC99H116Br4Cl2N20O14S10
Molecular Weight2521.33 g/mol
Exact Mass2514.23
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)Nc1nc(Br)ccc1C1CC1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O.Cl.Cl.Nc1nc(Br)ccc1C1CC1.O=C(Nc1nc(Br)ccc1C1CC1)[C@H]1NC[C@H]2C[C@H]21.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C30H28BrN7O3.C19H24BrN3O3.C16H14N4O3.C14H16BrN3O.C11H17NO4.C8H9BrN2.CH4.2ClH.S4.S3.S2.H2S/c1-15(39)27-23-9-18(20-11-32-16(2)33-12-20)5-7-24(23)38(36-27)14-26(40)37-13-19-10-22(19)28(37)30(41)35-29-21(17-3-4-17)6-8-25(31)34-29;1-19(2,3)26-18(25)23-9-11-8-13(11)15(23)17(24)22-16-12(10-4-5-10)6-7-14(20)21-16;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;15-11-4-3-9(7-1-2-7)13(17-11)18-14(19)12-10-5-8(10)6-16-12;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;9-7-4-3-6(5-1-2-5)8(10)11-7;;;;1-3-4-2;1-3-2;1-2;/h5-9,11-12,17,19,22,28H,3-4,10,13-14H2,1-2H3,(H,34,35,41);6-7,10-11,13,15H,4-5,8-9H2,1-3H3,(H,21,22,24);3-7H,8H2,1-2H3,(H,22,23);3-4,7-8,10,12,16H,1-2,5-6H2,(H,17,18,19);6-8H,4-5H2,1-3H3,(H,13,14);3-5H,1-2H2,(H2,10,11);1H4;2*1H;;;;1H2/t19-,22-,28+;11-,13-,15+;;8-,10-,12+;6-,7-,8+;;;;;;;;/m11.11......../s1
InChIKeyKKQVMYKVQXLVKI-NIHOEXATSA-N
XLogP18.00
TPSA452.24 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002521.33
LogP ≤ 518.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze CID 157379233 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157379233?
The IUPAC name of CID 157379233 (CID 157379233) is not available.
What is the SMILES notation for CID 157379233?
The canonical SMILES for CID 157379233 is C.CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)Nc1nc(Br)ccc1C1CC1.CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O.Cl.Cl.Nc1nc(Br)ccc1C1CC1.O=C(Nc1nc(Br)ccc1C1CC1)[C@H]1NC[C@H]2C[C@H]21.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 157379233?
The InChIKey is KKQVMYKVQXLVKI-NIHOEXATSA-N. The full InChI is InChI=1S/C30H28BrN7O3.C19H24BrN3O3.C16H14N4O3.C14H16BrN3O.C11H17NO4.C8H9BrN2.CH4.2ClH.S4.S3.S2.H2S/c1-15(39)27-23-9-18(20-11-32-16(2)33-12-20)5-7-24(23)38(36-27)14-26(40)37-13-19-10-22(19)28(37)30(41)35-29-21(17-3-4-17)6-8-25(31)34-29;1-19(2,3)26-18(25)23-9-11-8-13(11)15(23)17(24)22-16-12(10-4-5-10)6-7-14(20)21-16;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;15-11-4-3-9(7-1-2-7)13(17-11)18-14(19)12-10-5-8(10)6-16-12;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;9-7-4-3-6(5-1-2-5)8(10)11-7;;;;1-3-4-2;1-3-2;1-2;/h5-9,11-12,17,19,22,28H,3-4,10,13-14H2,1-2H3,(H,34,35,41);6-7,10-11,13,15H,4-5,8-9H2,1-3H3,(H,21,22,24);3-7H,8H2,1-2H3,(H,22,23);3-4,7-8,10,12,16H,1-2,5-6H2,(H,17,18,19);6-8H,4-5H2,1-3H3,(H,13,14);3-5H,1-2H2,(H2,10,11);1H4;2*1H;;;;1H2/t19-,22-,28+;11-,13-,15+;;8-,10-,12+;6-,7-,8+;;;;;;;;/m11.11......../s1.
What are the key properties of CID 157379233?
CID 157379233 has a molecular weight of 2521.33 g/mol, XLogP of 18.00, 19 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157379233 is sourced from PubChem (CID 157379233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).