CID 164979525

C200H251B2Br4F6N29NaO20S10 — CID 164979525

IUPAC—
SMILESBrc1ccc2sc(C34CNCC(C3)C4)nc2c1.CC(C)(C)OC(=O)N1CC2CC(C=O)(C2)C1.CC(C)(C)OC(=O)N1CC2CC(c3nc4cc(Br)ccc4s3)(C2)C1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C45CC(CN(C)C4)C5)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CC2CC(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4s3)(C2)C1.CN1CC2CC(c3nc4cc(Br)ccc4s3)(C2)C1.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(C45CC(CN(C)C4)C5)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C45CC(CN(C)C4)C5)nc3c2)NC1.C[C@H]1CC=C(c2ccc3sc(C45CC(CN(C)C4)C5)nc3c2)NC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C29H36N6O2S.C25H33N3O2S.C20H27BN2O2S.2C20H25N3S.C18H21BrN2O2S.C14H15BrN2S.C13H13BrN2S.C12H18F3NO5S.C12H19NO3.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-4-19-9-21(13-31-25(19)30)32-26(36)27(37)35-14-17(2)5-7-23(35)20-6-8-24-22(10-20)33-28(38-24)29-11-18(12-29)15-34(3)16-29;1-16-6-8-20(28(13-16)23(29)30-24(2,3)4)18-7-9-21-19(10-18)26-22(31-21)25-11-17(12-25)14-27(5)15-25;1-18(2)19(3,4)25-21(24-18)14-6-7-16-15(8-14)22-17(26-16)20-9-13(10-20)11-23(5)12-20;2*1-13-3-5-16(21-10-13)15-4-6-18-17(7-15)22-19(24-18)20-8-14(9-20)11-23(2)12-20;1-17(2,3)23-16(22)21-9-11-7-18(8-11,10-21)15-20-13-6-12(19)4-5-14(13)24-15;1-17-7-9-5-14(6-9,8-17)13-16-11-4-10(15)2-3-12(11)18-13;14-9-1-2-11-10(3-9)16-12(17-11)13-4-8(5-13)6-15-7-13;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)16-10(15)13-6-9-4-12(5-9,7-13)8-14;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;;;/h6,8-10,13,17-18,23H,4-5,7,11-12,14-16H2,1-3H3,(H2,30,31)(H,32,36);7-10,16-17H,6,11-15H2,1-5H3;6-8,13H,9-12H2,1-5H3;2*4-7,13-14,21H,3,8-12H2,1-2H3;4-6,11H,7-10H2,1-3H3;2-4,9H,5-8H2,1H3;1-3,8,15H,4-7H2;6,8H,5,7H2,1-4H3;8-9H,4-7H2,1-3H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,18?,23+,29?;16-,17?,25?;;2*13-,14?,20?;;;;8-;;;;;;;/m00.00...0......./s1
InChIKeyZTXUTEBFRCRRSP-HKFSQFQSSA-N
MW4180.28 g/mol
LogP37.56
Rot. Bonds20

About CID 164979525

CID 164979525 (PubChem CID 164979525) has the molecular formula C200H251B2Br4F6N29NaO20S10 and a molecular weight of 4180.28 g/mol.

Molecular Properties

Compound NameCID 164979525
PubChem CID164979525
Molecular FormulaC200H251B2Br4F6N29NaO20S10
Molecular Weight4180.28 g/mol
Exact Mass4173.34
IUPAC Name—
SMILESBrc1ccc2sc(C34CNCC(C3)C4)nc2c1.CC(C)(C)OC(=O)N1CC2CC(C=O)(C2)C1.CC(C)(C)OC(=O)N1CC2CC(c3nc4cc(Br)ccc4s3)(C2)C1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C45CC(CN(C)C4)C5)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CC2CC(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4s3)(C2)C1.CN1CC2CC(c3nc4cc(Br)ccc4s3)(C2)C1.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(C45CC(CN(C)C4)C5)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C45CC(CN(C)C4)C5)nc3c2)NC1.C[C@H]1CC=C(c2ccc3sc(C45CC(CN(C)C4)C5)nc3c2)NC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C29H36N6O2S.C25H33N3O2S.C20H27BN2O2S.2C20H25N3S.C18H21BrN2O2S.C14H15BrN2S.C13H13BrN2S.C12H18F3NO5S.C12H19NO3.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-4-19-9-21(13-31-25(19)30)32-26(36)27(37)35-14-17(2)5-7-23(35)20-6-8-24-22(10-20)33-28(38-24)29-11-18(12-29)15-34(3)16-29;1-16-6-8-20(28(13-16)23(29)30-24(2,3)4)18-7-9-21-19(10-18)26-22(31-21)25-11-17(12-25)14-27(5)15-25;1-18(2)19(3,4)25-21(24-18)14-6-7-16-15(8-14)22-17(26-16)20-9-13(10-20)11-23(5)12-20;2*1-13-3-5-16(21-10-13)15-4-6-18-17(7-15)22-19(24-18)20-8-14(9-20)11-23(2)12-20;1-17(2,3)23-16(22)21-9-11-7-18(8-11,10-21)15-20-13-6-12(19)4-5-14(13)24-15;1-17-7-9-5-14(6-9,8-17)13-16-11-4-10(15)2-3-12(11)18-13;14-9-1-2-11-10(3-9)16-12(17-11)13-4-8(5-13)6-15-7-13;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)16-10(15)13-6-9-4-12(5-9,7-13)8-14;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;;;/h6,8-10,13,17-18,23H,4-5,7,11-12,14-16H2,1-3H3,(H2,30,31)(H,32,36);7-10,16-17H,6,11-15H2,1-5H3;6-8,13H,9-12H2,1-5H3;2*4-7,13-14,21H,3,8-12H2,1-2H3;4-6,11H,7-10H2,1-3H3;2-4,9H,5-8H2,1H3;1-3,8,15H,4-7H2;6,8H,5,7H2,1-4H3;8-9H,4-7H2,1-3H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,18?,23+,29?;16-,17?,25?;;2*13-,14?,20?;;;;8-;;;;;;;/m00.00...0......./s1
InChIKeyZTXUTEBFRCRRSP-HKFSQFQSSA-N
XLogP37.56
TPSA592.43 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds20
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004180.28
LogP ≤ 537.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 164979525?
The IUPAC name of CID 164979525 (CID 164979525) is not available.
What is the SMILES notation for CID 164979525?
The canonical SMILES for CID 164979525 is Brc1ccc2sc(C34CNCC(C3)C4)nc2c1.CC(C)(C)OC(=O)N1CC2CC(C=O)(C2)C1.CC(C)(C)OC(=O)N1CC2CC(c3nc4cc(Br)ccc4s3)(C2)C1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C45CC(CN(C)C4)C5)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1CC2CC(c3nc4cc(B5OC(C)(C)C(C)(C)O5)ccc4s3)(C2)C1.CN1CC2CC(c3nc4cc(Br)ccc4s3)(C2)C1.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(C45CC(CN(C)C4)C5)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C45CC(CN(C)C4)C5)nc3c2)NC1.C[C@H]1CC=C(c2ccc3sc(C45CC(CN(C)C4)C5)nc3c2)NC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 164979525?
The InChIKey is ZTXUTEBFRCRRSP-HKFSQFQSSA-N. The full InChI is InChI=1S/C29H36N6O2S.C25H33N3O2S.C20H27BN2O2S.2C20H25N3S.C18H21BrN2O2S.C14H15BrN2S.C13H13BrN2S.C12H18F3NO5S.C12H19NO3.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-4-19-9-21(13-31-25(19)30)32-26(36)27(37)35-14-17(2)5-7-23(35)20-6-8-24-22(10-20)33-28(38-24)29-11-18(12-29)15-34(3)16-29;1-16-6-8-20(28(13-16)23(29)30-24(2,3)4)18-7-9-21-19(10-18)26-22(31-21)25-11-17(12-25)14-27(5)15-25;1-18(2)19(3,4)25-21(24-18)14-6-7-16-15(8-14)22-17(26-16)20-9-13(10-20)11-23(5)12-20;2*1-13-3-5-16(21-10-13)15-4-6-18-17(7-15)22-19(24-18)20-8-14(9-20)11-23(2)12-20;1-17(2,3)23-16(22)21-9-11-7-18(8-11,10-21)15-20-13-6-12(19)4-5-14(13)24-15;1-17-7-9-5-14(6-9,8-17)13-16-11-4-10(15)2-3-12(11)18-13;14-9-1-2-11-10(3-9)16-12(17-11)13-4-8(5-13)6-15-7-13;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)16-10(15)13-6-9-4-12(5-9,7-13)8-14;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;;;/h6,8-10,13,17-18,23H,4-5,7,11-12,14-16H2,1-3H3,(H2,30,31)(H,32,36);7-10,16-17H,6,11-15H2,1-5H3;6-8,13H,9-12H2,1-5H3;2*4-7,13-14,21H,3,8-12H2,1-2H3;4-6,11H,7-10H2,1-3H3;2-4,9H,5-8H2,1H3;1-3,8,15H,4-7H2;6,8H,5,7H2,1-4H3;8-9H,4-7H2,1-3H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,18?,23+,29?;16-,17?,25?;;2*13-,14?,20?;;;;8-;;;;;;;/m00.00...0......./s1.
What are the key properties of CID 164979525?
CID 164979525 has a molecular weight of 4180.28 g/mol, XLogP of 37.56, 20 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164979525 is sourced from PubChem (CID 164979525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).