CID 167547865

C183H233B2Br2ClF6N26NaO19S9 — CID 167547865

IUPAC—
SMILESBrc1ccc2sc(C3CC4CNCC43)nc2c1.CC(C)(C)OC(=O)N1CC2CC(C(=O)O)C2C1.CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CC5CN(C)CC54)nc3c2)cnc1N.CN1CC2CC(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4s3)C2C1.CN1CC2CC(c3nc4cc(Br)ccc4s3)C2C1.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(C4CC5CN(C)CC54)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CC5CN(C)CC54)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CC5CN(C)CC54)nc3c2)NC1.Nc1cc(Cl)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C29H36N6O2S.C25H33N3O2S.C20H27BN2O2S.C20H27N3S.C20H25N3S.C14H15BrN2S.C13H13BrN2S.C12H18F3NO5S.C12H19NO4.C10H12N2O3.C6H6ClNS.C2HF3O.B.Na.H/c1-4-17-9-20(12-31-26(17)30)32-27(36)29(37)35-13-16(2)5-7-24(35)18-6-8-25-23(11-18)33-28(38-25)21-10-19-14-34(3)15-22(19)21;1-15-6-8-21(28(12-15)24(29)30-25(2,3)4)16-7-9-22-20(11-16)26-23(31-22)18-10-17-13-27(5)14-19(17)18;1-19(2)20(3,4)25-21(24-19)13-6-7-17-16(9-13)22-18(26-17)14-8-12-10-23(5)11-15(12)14;2*1-12-3-5-17(21-9-12)13-4-6-19-18(8-13)22-20(24-19)15-7-14-10-23(2)11-16(14)15;1-17-6-8-4-10(11(8)7-17)14-16-12-5-9(15)2-3-13(12)18-14;14-8-1-2-12-11(4-8)16-13(17-12)9-3-7-5-15-6-10(7)9;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-12(2,3)17-11(16)13-5-7-4-8(10(14)15)9(7)6-13;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8-9,11-12,16,19,21-22,24H,4-5,7,10,13-15H2,1-3H3,(H2,30,31)(H,32,36);7-9,11,15,17-19H,6,10,12-14H2,1-5H3;6-7,9,12,14-15H,8,10-11H2,1-5H3;4,6,8,12,14-17,21H,3,5,7,9-11H2,1-2H3;4,6,8,12,14-16H,3,5,7,9-11H2,1-2H3;2-3,5,8,10-11H,4,6-7H2,1H3;1-2,4,7,9-10,15H,3,5-6H2;6,8H,5,7H2,1-4H3;7-9H,4-6H2,1-3H3,(H,14,15);3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;+1;-1/t16-,19?,21?,22?,24+;15-,17?,18?,19?;;12-,14?,15?,16?,17+;12-,14?,15?,16?;;;8-;;;;;;;/m00.00..0......./s1
InChIKeyAMCZBXXBCHNCRG-QVPVIGROSA-N
MW3743.51 g/mol
LogP33.25
Rot. Bonds21

About CID 167547865

CID 167547865 (PubChem CID 167547865) has the molecular formula C183H233B2Br2ClF6N26NaO19S9 and a molecular weight of 3743.51 g/mol.

Molecular Properties

Compound NameCID 167547865
PubChem CID167547865
Molecular FormulaC183H233B2Br2ClF6N26NaO19S9
Molecular Weight3743.51 g/mol
Exact Mass3738.36
IUPAC Name—
SMILESBrc1ccc2sc(C3CC4CNCC43)nc2c1.CC(C)(C)OC(=O)N1CC2CC(C(=O)O)C2C1.CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CC5CN(C)CC54)nc3c2)cnc1N.CN1CC2CC(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4s3)C2C1.CN1CC2CC(c3nc4cc(Br)ccc4s3)C2C1.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(C4CC5CN(C)CC54)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CC5CN(C)CC54)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CC5CN(C)CC54)nc3c2)NC1.Nc1cc(Cl)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C29H36N6O2S.C25H33N3O2S.C20H27BN2O2S.C20H27N3S.C20H25N3S.C14H15BrN2S.C13H13BrN2S.C12H18F3NO5S.C12H19NO4.C10H12N2O3.C6H6ClNS.C2HF3O.B.Na.H/c1-4-17-9-20(12-31-26(17)30)32-27(36)29(37)35-13-16(2)5-7-24(35)18-6-8-25-23(11-18)33-28(38-25)21-10-19-14-34(3)15-22(19)21;1-15-6-8-21(28(12-15)24(29)30-25(2,3)4)16-7-9-22-20(11-16)26-23(31-22)18-10-17-13-27(5)14-19(17)18;1-19(2)20(3,4)25-21(24-19)13-6-7-17-16(9-13)22-18(26-17)14-8-12-10-23(5)11-15(12)14;2*1-12-3-5-17(21-9-12)13-4-6-19-18(8-13)22-20(24-19)15-7-14-10-23(2)11-16(14)15;1-17-6-8-4-10(11(8)7-17)14-16-12-5-9(15)2-3-13(12)18-14;14-8-1-2-12-11(4-8)16-13(17-12)9-3-7-5-15-6-10(7)9;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-12(2,3)17-11(16)13-5-7-4-8(10(14)15)9(7)6-13;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8-9,11-12,16,19,21-22,24H,4-5,7,10,13-15H2,1-3H3,(H2,30,31)(H,32,36);7-9,11,15,17-19H,6,10,12-14H2,1-5H3;6-7,9,12,14-15H,8,10-11H2,1-5H3;4,6,8,12,14-17,21H,3,5,7,9-11H2,1-2H3;4,6,8,12,14-16H,3,5,7,9-11H2,1-2H3;2-3,5,8,10-11H,4,6-7H2,1H3;1-2,4,7,9-10,15H,3,5-6H2;6,8H,5,7H2,1-4H3;7-9H,4-6H2,1-3H3,(H,14,15);3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;+1;-1/t16-,19?,21?,22?,24+;15-,17?,18?,19?;;12-,14?,15?,16?,17+;12-,14?,15?,16?;;;8-;;;;;;;/m00.00..0......./s1
InChIKeyAMCZBXXBCHNCRG-QVPVIGROSA-N
XLogP33.25
TPSA558.53 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds21
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003743.51
LogP ≤ 533.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167547865?
The IUPAC name of CID 167547865 (CID 167547865) is not available.
What is the SMILES notation for CID 167547865?
The canonical SMILES for CID 167547865 is Brc1ccc2sc(C3CC4CNCC43)nc2c1.CC(C)(C)OC(=O)N1CC2CC(C(=O)O)C2C1.CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CC5CN(C)CC54)nc3c2)cnc1N.CN1CC2CC(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4s3)C2C1.CN1CC2CC(c3nc4cc(Br)ccc4s3)C2C1.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(C4CC5CN(C)CC54)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CC5CN(C)CC54)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CC5CN(C)CC54)nc3c2)NC1.Nc1cc(Cl)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 167547865?
The InChIKey is AMCZBXXBCHNCRG-QVPVIGROSA-N. The full InChI is InChI=1S/C29H36N6O2S.C25H33N3O2S.C20H27BN2O2S.C20H27N3S.C20H25N3S.C14H15BrN2S.C13H13BrN2S.C12H18F3NO5S.C12H19NO4.C10H12N2O3.C6H6ClNS.C2HF3O.B.Na.H/c1-4-17-9-20(12-31-26(17)30)32-27(36)29(37)35-13-16(2)5-7-24(35)18-6-8-25-23(11-18)33-28(38-25)21-10-19-14-34(3)15-22(19)21;1-15-6-8-21(28(12-15)24(29)30-25(2,3)4)16-7-9-22-20(11-16)26-23(31-22)18-10-17-13-27(5)14-19(17)18;1-19(2)20(3,4)25-21(24-19)13-6-7-17-16(9-13)22-18(26-17)14-8-12-10-23(5)11-15(12)14;2*1-12-3-5-17(21-9-12)13-4-6-19-18(8-13)22-20(24-19)15-7-14-10-23(2)11-16(14)15;1-17-6-8-4-10(11(8)7-17)14-16-12-5-9(15)2-3-13(12)18-14;14-8-1-2-12-11(4-8)16-13(17-12)9-3-7-5-15-6-10(7)9;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-12(2,3)17-11(16)13-5-7-4-8(10(14)15)9(7)6-13;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8-9,11-12,16,19,21-22,24H,4-5,7,10,13-15H2,1-3H3,(H2,30,31)(H,32,36);7-9,11,15,17-19H,6,10,12-14H2,1-5H3;6-7,9,12,14-15H,8,10-11H2,1-5H3;4,6,8,12,14-17,21H,3,5,7,9-11H2,1-2H3;4,6,8,12,14-16H,3,5,7,9-11H2,1-2H3;2-3,5,8,10-11H,4,6-7H2,1H3;1-2,4,7,9-10,15H,3,5-6H2;6,8H,5,7H2,1-4H3;7-9H,4-6H2,1-3H3,(H,14,15);3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;+1;-1/t16-,19?,21?,22?,24+;15-,17?,18?,19?;;12-,14?,15?,16?,17+;12-,14?,15?,16?;;;8-;;;;;;;/m00.00..0......./s1.
What are the key properties of CID 167547865?
CID 167547865 has a molecular weight of 3743.51 g/mol, XLogP of 33.25, 21 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167547865 is sourced from PubChem (CID 167547865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).