CID 159753888

C171H172BBr5Cl2F4N44O32S28 — CID 159753888

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=S=S=S=S=S
InChIInChI=1S/C30H26BrFN8O5.C28H23BrFN9O4.C28H22BrFN8O5.C24H25N5O5.C21H29BN2O5.C20H17N5O5.C10H11BrFN3O.C9H8BrN3O2.CH4.2ClH.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;1H4;2*1H;1H3;;;;;;;1H2/t19-,23+;2*17-,21+;;;;6-,7+;;;;;;;;;;;;/m111...1............/s1
InChIKeyMBZLTTNKWYPZRD-NCOQYACOSA-N
MW4810.64 g/mol
LogP23.42
Rot. Bonds42

About CID 159753888

CID 159753888 (PubChem CID 159753888) has the molecular formula C171H172BBr5Cl2F4N44O32S28 and a molecular weight of 4810.64 g/mol.

Molecular Properties

Compound NameCID 159753888
PubChem CID159753888
Molecular FormulaC171H172BBr5Cl2F4N44O32S28
Molecular Weight4810.64 g/mol
Exact Mass4800.07
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=S=S=S=S=S
InChIInChI=1S/C30H26BrFN8O5.C28H23BrFN9O4.C28H22BrFN8O5.C24H25N5O5.C21H29BN2O5.C20H17N5O5.C10H11BrFN3O.C9H8BrN3O2.CH4.2ClH.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;1H4;2*1H;1H3;;;;;;;1H2/t19-,23+;2*17-,21+;;;;6-,7+;;;;;;;;;;;;/m111...1............/s1
InChIKeyMBZLTTNKWYPZRD-NCOQYACOSA-N
XLogP23.42
TPSA960.35 Ų
H-Bond Donors9
H-Bond Acceptors78
Rotatable Bonds42
Heavy Atoms287
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004810.64
LogP ≤ 523.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1078

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Frequently Asked Questions

What is the IUPAC name of CID 159753888?
The IUPAC name of CID 159753888 (CID 159753888) is not available.
What is the SMILES notation for CID 159753888?
The canonical SMILES for CID 159753888 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=S=S=S=S=S.
What is the InChIKey of CID 159753888?
The InChIKey is MBZLTTNKWYPZRD-NCOQYACOSA-N. The full InChI is InChI=1S/C30H26BrFN8O5.C28H23BrFN9O4.C28H22BrFN8O5.C24H25N5O5.C21H29BN2O5.C20H17N5O5.C10H11BrFN3O.C9H8BrN3O2.CH4.2ClH.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;1H4;2*1H;1H3;;;;;;;1H2/t19-,23+;2*17-,21+;;;;6-,7+;;;;;;;;;;;;/m111...1............/s1.
What are the key properties of CID 159753888?
CID 159753888 has a molecular weight of 4810.64 g/mol, XLogP of 23.42, 42 rotatable bonds, 9 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159753888 is sourced from PubChem (CID 159753888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).