CID 164992116

C192H236B2Br4F6N28NaO20S10 — CID 164992116

IUPAC—
SMILESBrc1ccc2sc(C3[C@H]4CNC[C@@H]34)nc2c1.CC(C)(C)OC(=O)C1C[C@@H]2C(c3nc4cc(Br)ccc4s3)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@@H]2C1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1C[C@@H]2C(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4s3)[C@@H]2C1.CN1C[C@@H]2C(c3nc4cc(Br)ccc4s3)[C@@H]2C1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)NC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H34N6O2S.C24H31N3O2S.C19H25BN2O2S.C19H25N3S.C19H23N3S.C18H20BrNO2S.C13H13BrN2S.C12H11BrN2S.C12H18F3NO5S.C11H17NO3.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-4-16-9-18(11-30-25(16)29)31-26(35)28(36)34-12-15(2)5-7-22(34)17-6-8-23-21(10-17)32-27(37-23)24-19-13-33(3)14-20(19)24;1-14-6-8-19(27(11-14)23(28)29-24(2,3)4)15-7-9-20-18(10-15)25-22(30-20)21-16-12-26(5)13-17(16)21;1-18(2)19(3,4)24-20(23-18)11-6-7-15-14(8-11)21-17(25-15)16-12-9-22(5)10-13(12)16;2*1-11-3-5-15(20-8-11)12-4-6-17-16(7-12)21-19(23-17)18-13-9-22(2)10-14(13)18;1-18(2,3)22-17(21)9-6-11-12(7-9)15(11)16-20-13-8-10(19)4-5-14(13)23-16;1-16-5-8-9(6-16)12(8)13-15-10-4-7(14)2-3-11(10)17-13;13-6-1-2-10-9(3-6)15-12(16-10)11-7-4-14-5-8(7)11;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-11(2,3)15-10(14)12-4-7-8(5-12)9(7)6-13;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8-11,15,19-20,22,24H,4-5,7,12-14H2,1-3H3,(H2,29,30)(H,31,35);7-10,14,16-17,21H,6,11-13H2,1-5H3;6-8,12-13,16H,9-10H2,1-5H3;4,6-7,11,13-15,18,20H,3,5,8-10H2,1-2H3;4,6-7,11,13-14,18H,3,5,8-10H2,1-2H3;4-5,8-9,11-12,15H,6-7H2,1-3H3;2-4,8-9,12H,5-6H2,1H3;1-3,7-8,11,14H,4-5H2;6,8H,5,7H2,1-4H3;6-9H,4-5H2,1-3H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t15-,19-,20+,22+,24?;14-,16-,17+,21?;12-,13+,16?;11-,13-,14+,15+,18?;11-,13-,14+,18?;9?,11-,12+,15?;8-,9+,12?;7-,8+,11?;8-;7-,8+,9?;;;;;;/m00.00...0......./s1
InChIKeyMUQMXZHKOJDEMR-USYKTUSGSA-N
MW4055.06 g/mol
LogP35.32
Rot. Bonds21

About CID 164992116

CID 164992116 (PubChem CID 164992116) has the molecular formula C192H236B2Br4F6N28NaO20S10 and a molecular weight of 4055.06 g/mol.

Molecular Properties

Compound NameCID 164992116
PubChem CID164992116
Molecular FormulaC192H236B2Br4F6N28NaO20S10
Molecular Weight4055.06 g/mol
Exact Mass4048.22
IUPAC Name—
SMILESBrc1ccc2sc(C3[C@H]4CNC[C@@H]34)nc2c1.CC(C)(C)OC(=O)C1C[C@@H]2C(c3nc4cc(Br)ccc4s3)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@@H]2C1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1C[C@@H]2C(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4s3)[C@@H]2C1.CN1C[C@@H]2C(c3nc4cc(Br)ccc4s3)[C@@H]2C1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)NC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H34N6O2S.C24H31N3O2S.C19H25BN2O2S.C19H25N3S.C19H23N3S.C18H20BrNO2S.C13H13BrN2S.C12H11BrN2S.C12H18F3NO5S.C11H17NO3.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-4-16-9-18(11-30-25(16)29)31-26(35)28(36)34-12-15(2)5-7-22(34)17-6-8-23-21(10-17)32-27(37-23)24-19-13-33(3)14-20(19)24;1-14-6-8-19(27(11-14)23(28)29-24(2,3)4)15-7-9-20-18(10-15)25-22(30-20)21-16-12-26(5)13-17(16)21;1-18(2)19(3,4)24-20(23-18)11-6-7-15-14(8-11)21-17(25-15)16-12-9-22(5)10-13(12)16;2*1-11-3-5-15(20-8-11)12-4-6-17-16(7-12)21-19(23-17)18-13-9-22(2)10-14(13)18;1-18(2,3)22-17(21)9-6-11-12(7-9)15(11)16-20-13-8-10(19)4-5-14(13)23-16;1-16-5-8-9(6-16)12(8)13-15-10-4-7(14)2-3-11(10)17-13;13-6-1-2-10-9(3-6)15-12(16-10)11-7-4-14-5-8(7)11;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-11(2,3)15-10(14)12-4-7-8(5-12)9(7)6-13;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8-11,15,19-20,22,24H,4-5,7,12-14H2,1-3H3,(H2,29,30)(H,31,35);7-10,14,16-17,21H,6,11-13H2,1-5H3;6-8,12-13,16H,9-10H2,1-5H3;4,6-7,11,13-15,18,20H,3,5,8-10H2,1-2H3;4,6-7,11,13-14,18H,3,5,8-10H2,1-2H3;4-5,8-9,11-12,15H,6-7H2,1-3H3;2-4,8-9,12H,5-6H2,1H3;1-3,7-8,11,14H,4-5H2;6,8H,5,7H2,1-4H3;6-9H,4-5H2,1-3H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t15-,19-,20+,22+,24?;14-,16-,17+,21?;12-,13+,16?;11-,13-,14+,15+,18?;11-,13-,14+,18?;9?,11-,12+,15?;8-,9+,12?;7-,8+,11?;8-;7-,8+,9?;;;;;;/m00.00...0......./s1
InChIKeyMUQMXZHKOJDEMR-USYKTUSGSA-N
XLogP35.32
TPSA589.52 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds21
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004055.06
LogP ≤ 535.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Analyze CID 164992116 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 164992116?
The IUPAC name of CID 164992116 (CID 164992116) is not available.
What is the SMILES notation for CID 164992116?
The canonical SMILES for CID 164992116 is Brc1ccc2sc(C3[C@H]4CNC[C@@H]34)nc2c1.CC(C)(C)OC(=O)C1C[C@@H]2C(c3nc4cc(Br)ccc4s3)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@@H]2C1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1C[C@@H]2C(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4s3)[C@@H]2C1.CN1C[C@@H]2C(c3nc4cc(Br)ccc4s3)[C@@H]2C1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4[C@H]5CN(C)C[C@@H]45)nc3c2)NC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 164992116?
The InChIKey is MUQMXZHKOJDEMR-USYKTUSGSA-N. The full InChI is InChI=1S/C28H34N6O2S.C24H31N3O2S.C19H25BN2O2S.C19H25N3S.C19H23N3S.C18H20BrNO2S.C13H13BrN2S.C12H11BrN2S.C12H18F3NO5S.C11H17NO3.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-4-16-9-18(11-30-25(16)29)31-26(35)28(36)34-12-15(2)5-7-22(34)17-6-8-23-21(10-17)32-27(37-23)24-19-13-33(3)14-20(19)24;1-14-6-8-19(27(11-14)23(28)29-24(2,3)4)15-7-9-20-18(10-15)25-22(30-20)21-16-12-26(5)13-17(16)21;1-18(2)19(3,4)24-20(23-18)11-6-7-15-14(8-11)21-17(25-15)16-12-9-22(5)10-13(12)16;2*1-11-3-5-15(20-8-11)12-4-6-17-16(7-12)21-19(23-17)18-13-9-22(2)10-14(13)18;1-18(2,3)22-17(21)9-6-11-12(7-9)15(11)16-20-13-8-10(19)4-5-14(13)23-16;1-16-5-8-9(6-16)12(8)13-15-10-4-7(14)2-3-11(10)17-13;13-6-1-2-10-9(3-6)15-12(16-10)11-7-4-14-5-8(7)11;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-11(2,3)15-10(14)12-4-7-8(5-12)9(7)6-13;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8-11,15,19-20,22,24H,4-5,7,12-14H2,1-3H3,(H2,29,30)(H,31,35);7-10,14,16-17,21H,6,11-13H2,1-5H3;6-8,12-13,16H,9-10H2,1-5H3;4,6-7,11,13-15,18,20H,3,5,8-10H2,1-2H3;4,6-7,11,13-14,18H,3,5,8-10H2,1-2H3;4-5,8-9,11-12,15H,6-7H2,1-3H3;2-4,8-9,12H,5-6H2,1H3;1-3,7-8,11,14H,4-5H2;6,8H,5,7H2,1-4H3;6-9H,4-5H2,1-3H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t15-,19-,20+,22+,24?;14-,16-,17+,21?;12-,13+,16?;11-,13-,14+,15+,18?;11-,13-,14+,18?;9?,11-,12+,15?;8-,9+,12?;7-,8+,11?;8-;7-,8+,9?;;;;;;/m00.00...0......./s1.
What are the key properties of CID 164992116?
CID 164992116 has a molecular weight of 4055.06 g/mol, XLogP of 35.32, 21 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164992116 is sourced from PubChem (CID 164992116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).