CID 158344657

C173H180BBr5Cl2F4N44O32S28 — CID 158344657

IUPAC—
SMILESC.C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(=O)O)nn4c3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(N)=O)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1.CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)O)cn2n1.CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)OC(C)(C)C)cn2n1.CCOC(=O)c1cc2ncc(Br)cn2n1.Cl.Cl.N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C30H26BrFN8O5.C28H23BrFN9O4.C28H22BrFN8O5.C24H25N5O5.C21H29BN2O5.C20H17N5O5.C10H11BrFN3O.C9H8BrN3O2.3CH4.2ClH.H3N.S7.S6.S5.S4.S3.S2.H2S/c1-3-45-30(44)21-11-26-33-12-18(13-40(26)36-21)17-7-8-22-20(9-17)28(16(2)41)37-39(22)15-27(42)38-14-19(32)10-23(38)29(43)35-25-6-4-5-24(31)34-25;1-14(40)26-18-7-15(16-10-32-24-9-19(27(31)42)35-39(24)11-16)5-6-20(18)38(36-26)13-25(41)37-12-17(30)8-21(37)28(43)34-23-4-2-3-22(29)33-23;1-14(39)26-18-7-15(16-10-31-24-9-19(28(42)43)34-38(24)11-16)5-6-20(18)37(35-26)13-25(40)36-12-17(30)8-21(36)27(41)33-23-4-2-3-22(29)32-23;1-6-33-23(32)18-10-20-25-11-16(12-29(20)26-18)15-7-8-19-17(9-15)22(14(2)30)27-28(19)13-21(31)34-24(3,4)5;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-3-30-20(29)15-7-17-21-8-13(9-25(17)22-15)12-4-5-16-14(6-12)19(11(2)26)23-24(16)10-18(27)28;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-2-15-9(14)7-3-8-11-4-6(10)5-13(8)12-7;;;;;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,34,35,43);2-7,9-11,17,21H,8,12-13H2,1H3,(H2,31,42)(H,33,34,43);2-7,9-11,17,21H,8,12-13H2,1H3,(H,42,43)(H,32,33,41);7-12H,6,13H2,1-5H3;9-11H,12H2,1-8H3;4-9H,3,10H2,1-2H3,(H,27,28);1-3,6-7,13H,4-5H2,(H,14,15,16);3-5H,2H2,1H3;3*1H4;2*1H;1H3;;;;;;;1H2/t19-,23+;2*17-,21+;;;;6-,7+;;;;;;;;;;;;;;/m111...1............../s1
InChIKeyRNKJMNFIFQTJCK-DXHDVBBPSA-N
MW4842.73 g/mol
LogP24.69
Rot. Bonds42

About CID 158344657

CID 158344657 (PubChem CID 158344657) has the molecular formula C173H180BBr5Cl2F4N44O32S28 and a molecular weight of 4842.73 g/mol.

Molecular Properties

Compound NameCID 158344657
PubChem CID158344657
Molecular FormulaC173H180BBr5Cl2F4N44O32S28
Molecular Weight4842.73 g/mol
Exact Mass4832.13
IUPAC Name—
SMILESC.C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(=O)O)nn4c3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(N)=O)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1.CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)O)cn2n1.CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)OC(C)(C)C)cn2n1.CCOC(=O)c1cc2ncc(Br)cn2n1.Cl.Cl.N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C30H26BrFN8O5.C28H23BrFN9O4.C28H22BrFN8O5.C24H25N5O5.C21H29BN2O5.C20H17N5O5.C10H11BrFN3O.C9H8BrN3O2.3CH4.2ClH.H3N.S7.S6.S5.S4.S3.S2.H2S/c1-3-45-30(44)21-11-26-33-12-18(13-40(26)36-21)17-7-8-22-20(9-17)28(16(2)41)37-39(22)15-27(42)38-14-19(32)10-23(38)29(43)35-25-6-4-5-24(31)34-25;1-14(40)26-18-7-15(16-10-32-24-9-19(27(31)42)35-39(24)11-16)5-6-20(18)38(36-26)13-25(41)37-12-17(30)8-21(37)28(43)34-23-4-2-3-22(29)33-23;1-14(39)26-18-7-15(16-10-31-24-9-19(28(42)43)34-38(24)11-16)5-6-20(18)37(35-26)13-25(40)36-12-17(30)8-21(36)27(41)33-23-4-2-3-22(29)32-23;1-6-33-23(32)18-10-20-25-11-16(12-29(20)26-18)15-7-8-19-17(9-15)22(14(2)30)27-28(19)13-21(31)34-24(3,4)5;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-3-30-20(29)15-7-17-21-8-13(9-25(17)22-15)12-4-5-16-14(6-12)19(11(2)26)23-24(16)10-18(27)28;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-2-15-9(14)7-3-8-11-4-6(10)5-13(8)12-7;;;;;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,34,35,43);2-7,9-11,17,21H,8,12-13H2,1H3,(H2,31,42)(H,33,34,43);2-7,9-11,17,21H,8,12-13H2,1H3,(H,42,43)(H,32,33,41);7-12H,6,13H2,1-5H3;9-11H,12H2,1-8H3;4-9H,3,10H2,1-2H3,(H,27,28);1-3,6-7,13H,4-5H2,(H,14,15,16);3-5H,2H2,1H3;3*1H4;2*1H;1H3;;;;;;;1H2/t19-,23+;2*17-,21+;;;;6-,7+;;;;;;;;;;;;;;/m111...1............../s1
InChIKeyRNKJMNFIFQTJCK-DXHDVBBPSA-N
XLogP24.69
TPSA960.35 Ų
H-Bond Donors9
H-Bond Acceptors78
Rotatable Bonds42
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004842.73
LogP ≤ 524.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1078

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Frequently Asked Questions

What is the IUPAC name of CID 158344657?
The IUPAC name of CID 158344657 (CID 158344657) is not available.
What is the SMILES notation for CID 158344657?
The canonical SMILES for CID 158344657 is C.C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(=O)O)nn4c3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(N)=O)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1.CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)O)cn2n1.CCOC(=O)c1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)OC(C)(C)C)cn2n1.CCOC(=O)c1cc2ncc(Br)cn2n1.Cl.Cl.N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.
What is the InChIKey of CID 158344657?
The InChIKey is RNKJMNFIFQTJCK-DXHDVBBPSA-N. The full InChI is InChI=1S/C30H26BrFN8O5.C28H23BrFN9O4.C28H22BrFN8O5.C24H25N5O5.C21H29BN2O5.C20H17N5O5.C10H11BrFN3O.C9H8BrN3O2.3CH4.2ClH.H3N.S7.S6.S5.S4.S3.S2.H2S/c1-3-45-30(44)21-11-26-33-12-18(13-40(26)36-21)17-7-8-22-20(9-17)28(16(2)41)37-39(22)15-27(42)38-14-19(32)10-23(38)29(43)35-25-6-4-5-24(31)34-25;1-14(40)26-18-7-15(16-10-32-24-9-19(27(31)42)35-39(24)11-16)5-6-20(18)38(36-26)13-25(41)37-12-17(30)8-21(37)28(43)34-23-4-2-3-22(29)33-23;1-14(39)26-18-7-15(16-10-31-24-9-19(28(42)43)34-38(24)11-16)5-6-20(18)37(35-26)13-25(40)36-12-17(30)8-21(36)27(41)33-23-4-2-3-22(29)32-23;1-6-33-23(32)18-10-20-25-11-16(12-29(20)26-18)15-7-8-19-17(9-15)22(14(2)30)27-28(19)13-21(31)34-24(3,4)5;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-3-30-20(29)15-7-17-21-8-13(9-25(17)22-15)12-4-5-16-14(6-12)19(11(2)26)23-24(16)10-18(27)28;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-2-15-9(14)7-3-8-11-4-6(10)5-13(8)12-7;;;;;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,34,35,43);2-7,9-11,17,21H,8,12-13H2,1H3,(H2,31,42)(H,33,34,43);2-7,9-11,17,21H,8,12-13H2,1H3,(H,42,43)(H,32,33,41);7-12H,6,13H2,1-5H3;9-11H,12H2,1-8H3;4-9H,3,10H2,1-2H3,(H,27,28);1-3,6-7,13H,4-5H2,(H,14,15,16);3-5H,2H2,1H3;3*1H4;2*1H;1H3;;;;;;;1H2/t19-,23+;2*17-,21+;;;;6-,7+;;;;;;;;;;;;;;/m111...1............../s1.
What are the key properties of CID 158344657?
CID 158344657 has a molecular weight of 4842.73 g/mol, XLogP of 24.69, 42 rotatable bonds, 9 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158344657 is sourced from PubChem (CID 158344657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).