CID 160934537

C171H172BBr5Cl2F4N44O32S23 — CID 160934537

IUPAC—
SMILESC.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
InChIInChI=1S/C30H26BrFN8O5.C28H23BrFN9O4.C28H22BrFN8O5.C24H25N5O5.C21H29BN2O5.C20H17N5O5.C10H11BrFN3O.C9H8BrN3O2.CH4.2ClH.H3N.S7.S6.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;1-3-4-2;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;1H4;2*1H;1H3;;;;;;1H2/t19-,23+;2*17-,21+;;;;6-,7+;;;;;;;;;;;/m111...1.........../s1
InChIKeyYUZJVVAZVHKRKO-ACQCZCNZSA-N
MW4650.30 g/mol
LogP23.43
Rot. Bonds42

About CID 160934537

CID 160934537 (PubChem CID 160934537) has the molecular formula C171H172BBr5Cl2F4N44O32S23 and a molecular weight of 4650.30 g/mol.

Molecular Properties

Compound NameCID 160934537
PubChem CID160934537
Molecular FormulaC171H172BBr5Cl2F4N44O32S23
Molecular Weight4650.30 g/mol
Exact Mass4640.21
IUPAC Name—
SMILESC.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
InChIInChI=1S/C30H26BrFN8O5.C28H23BrFN9O4.C28H22BrFN8O5.C24H25N5O5.C21H29BN2O5.C20H17N5O5.C10H11BrFN3O.C9H8BrN3O2.CH4.2ClH.H3N.S7.S6.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;1-3-4-2;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;1H4;2*1H;1H3;;;;;;1H2/t19-,23+;2*17-,21+;;;;6-,7+;;;;;;;;;;;/m111...1.........../s1
InChIKeyYUZJVVAZVHKRKO-ACQCZCNZSA-N
XLogP23.43
TPSA960.35 Ų
H-Bond Donors9
H-Bond Acceptors76
Rotatable Bonds42
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004650.30
LogP ≤ 523.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1076

Analyze CID 160934537 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 160934537?
The IUPAC name of CID 160934537 (CID 160934537) is not available.
What is the SMILES notation for CID 160934537?
The canonical SMILES for CID 160934537 is 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.
What is the InChIKey of CID 160934537?
The InChIKey is YUZJVVAZVHKRKO-ACQCZCNZSA-N. The full InChI is InChI=1S/C30H26BrFN8O5.C28H23BrFN9O4.C28H22BrFN8O5.C24H25N5O5.C21H29BN2O5.C20H17N5O5.C10H11BrFN3O.C9H8BrN3O2.CH4.2ClH.H3N.S7.S6.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;1-3-4-2;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;1H4;2*1H;1H3;;;;;;1H2/t19-,23+;2*17-,21+;;;;6-,7+;;;;;;;;;;;/m111...1.........../s1.
What are the key properties of CID 160934537?
CID 160934537 has a molecular weight of 4650.30 g/mol, XLogP of 23.43, 42 rotatable bonds, 9 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160934537 is sourced from PubChem (CID 160934537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).