CID 158712427

C128H146BClF2I2N27O17 — CID 158712427

IUPAC—
SMILESCC#N.CC(C)(C)OC(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(Cl)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.N.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(F)n2[C@@H]1CCNC1.O.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H28FN5O3.C27H29N5O3.C22H20FN5O.C15H18ClIN4O2.C15H20IN5O2.C12H10BO3.C8H13NO2.C2H3N.H3N.H2O/c1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;23-20-18(14-6-8-17(9-7-14)29-16-4-2-1-3-5-16)19-21(24)26-13-27-22(19)28(20)15-10-11-25-12-15;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(17)11-12(16)18-8-19-13(11)21;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(16)11-12(17)18-8-19-13(11)21;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-9(7-4-5-7)6-2-3-8(10)11;1-2-3;;/h4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);4-12,16-17,19H,13-15H2,1-3H3,(H2,28,29,30);1-9,13,15,25H,10-12H2,(H2,24,26,27);7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3,(H2,17,18,19);1-9,14H;2-3,7H,4-6H2,1H3,(H,10,11);1H3;1H3;1H2/b;;;;;;3-2+;;;/t18-;19-;15-;2*9-;;;;;/m11111...../s1
InChIKeyTVGCKYYMIHMLOM-LHJCHXELSA-N
MW2672.82 g/mol
LogP25.24
Rot. Bonds22

About CID 158712427

CID 158712427 (PubChem CID 158712427) has the molecular formula C128H146BClF2I2N27O17 and a molecular weight of 2672.82 g/mol.

Molecular Properties

Compound NameCID 158712427
PubChem CID158712427
Molecular FormulaC128H146BClF2I2N27O17
Molecular Weight2672.82 g/mol
Exact Mass2670.92
IUPAC Name—
SMILESCC#N.CC(C)(C)OC(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(Cl)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.N.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(F)n2[C@@H]1CCNC1.O.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H28FN5O3.C27H29N5O3.C22H20FN5O.C15H18ClIN4O2.C15H20IN5O2.C12H10BO3.C8H13NO2.C2H3N.H3N.H2O/c1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;23-20-18(14-6-8-17(9-7-14)29-16-4-2-1-3-5-16)19-21(24)26-13-27-22(19)28(20)15-10-11-25-12-15;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(17)11-12(16)18-8-19-13(11)21;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(16)11-12(17)18-8-19-13(11)21;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-9(7-4-5-7)6-2-3-8(10)11;1-2-3;;/h4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);4-12,16-17,19H,13-15H2,1-3H3,(H2,28,29,30);1-9,13,15,25H,10-12H2,(H2,24,26,27);7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3,(H2,17,18,19);1-9,14H;2-3,7H,4-6H2,1H3,(H,10,11);1H3;1H3;1H2/b;;;;;;3-2+;;;/t18-;19-;15-;2*9-;;;;;/m11111...../s1
InChIKeyTVGCKYYMIHMLOM-LHJCHXELSA-N
XLogP25.24
TPSA585.03 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds22
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002672.82
LogP ≤ 525.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158712427?
The IUPAC name of CID 158712427 (CID 158712427) is not available.
What is the SMILES notation for CID 158712427?
The canonical SMILES for CID 158712427 is CC#N.CC(C)(C)OC(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(Cl)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.N.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(F)n2[C@@H]1CCNC1.O.O[B]Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of CID 158712427?
The InChIKey is TVGCKYYMIHMLOM-LHJCHXELSA-N. The full InChI is InChI=1S/C27H28FN5O3.C27H29N5O3.C22H20FN5O.C15H18ClIN4O2.C15H20IN5O2.C12H10BO3.C8H13NO2.C2H3N.H3N.H2O/c1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;23-20-18(14-6-8-17(9-7-14)29-16-4-2-1-3-5-16)19-21(24)26-13-27-22(19)28(20)15-10-11-25-12-15;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(17)11-12(16)18-8-19-13(11)21;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(16)11-12(17)18-8-19-13(11)21;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-9(7-4-5-7)6-2-3-8(10)11;1-2-3;;/h4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);4-12,16-17,19H,13-15H2,1-3H3,(H2,28,29,30);1-9,13,15,25H,10-12H2,(H2,24,26,27);7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3,(H2,17,18,19);1-9,14H;2-3,7H,4-6H2,1H3,(H,10,11);1H3;1H3;1H2/b;;;;;;3-2+;;;/t18-;19-;15-;2*9-;;;;;/m11111...../s1.
What are the key properties of CID 158712427?
CID 158712427 has a molecular weight of 2672.82 g/mol, XLogP of 25.24, 22 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158712427 is sourced from PubChem (CID 158712427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).