CID 165078754

C182H231B2Br2ClF6N26NaO19S9 — CID 165078754

IUPAC—
SMILESBrc1ccc2sc(C3CC4CNCC43)nc2c1.CC(C)(C)OC(=O)N1CC2CC(C(=O)O)C2C1.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.Cc1cc(CC(=O)C(=O)O)cnc1N.Nc1cc(Cl)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C29H36N6O2S.C25H33N3O2S.C20H27BN2O2S.C20H27N3S.C20H25N3S.C14H15BrN2S.C13H13BrN2S.C12H18F3NO5S.C12H19NO4.C9H10N2O3.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;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14;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);2,4H,3H2,1H3,(H2,10,11)(H,13,14);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
InChIKeyBGPBPSJIGWVNEW-QVPVIGROSA-N
MW3729.48 g/mol
LogP32.99
Rot. Bonds20

About CID 165078754

CID 165078754 (PubChem CID 165078754) has the molecular formula C182H231B2Br2ClF6N26NaO19S9 and a molecular weight of 3729.48 g/mol.

Molecular Properties

Compound NameCID 165078754
PubChem CID165078754
Molecular FormulaC182H231B2Br2ClF6N26NaO19S9
Molecular Weight3729.48 g/mol
Exact Mass3724.34
IUPAC Name—
SMILESBrc1ccc2sc(C3CC4CNCC43)nc2c1.CC(C)(C)OC(=O)N1CC2CC(C(=O)O)C2C1.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.Cc1cc(CC(=O)C(=O)O)cnc1N.Nc1cc(Cl)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C29H36N6O2S.C25H33N3O2S.C20H27BN2O2S.C20H27N3S.C20H25N3S.C14H15BrN2S.C13H13BrN2S.C12H18F3NO5S.C12H19NO4.C9H10N2O3.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;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14;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);2,4H,3H2,1H3,(H2,10,11)(H,13,14);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
InChIKeyBGPBPSJIGWVNEW-QVPVIGROSA-N
XLogP32.99
TPSA558.53 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds20
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003729.48
LogP ≤ 532.99
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'}

Analyze CID 165078754 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 165078754?
The IUPAC name of CID 165078754 (CID 165078754) is not available.
What is the SMILES notation for CID 165078754?
The canonical SMILES for CID 165078754 is Brc1ccc2sc(C3CC4CNCC43)nc2c1.CC(C)(C)OC(=O)N1CC2CC(C(=O)O)C2C1.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.Cc1cc(CC(=O)C(=O)O)cnc1N.Nc1cc(Cl)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 165078754?
The InChIKey is BGPBPSJIGWVNEW-QVPVIGROSA-N. The full InChI is InChI=1S/C29H36N6O2S.C25H33N3O2S.C20H27BN2O2S.C20H27N3S.C20H25N3S.C14H15BrN2S.C13H13BrN2S.C12H18F3NO5S.C12H19NO4.C9H10N2O3.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;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14;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);2,4H,3H2,1H3,(H2,10,11)(H,13,14);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 165078754?
CID 165078754 has a molecular weight of 3729.48 g/mol, XLogP of 32.99, 20 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165078754 is sourced from PubChem (CID 165078754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).