CID 162220819

C144H135BClF13N34O11 — CID 162220819

IUPAC—
SMILESCCOC(=O)c1cn(-c2ccnc(NC(C)(C)C)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NC3CCC3)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCCc3ccccc3Cl)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCc3ccccc3F)n2)c(-c2cccc(C(F)(F)F)c2)n1.C[C@H](Nc1nccc(-n2cc(C(=O)N3CCNCC3)nc2-c2ccccc2)n1)c1ccccc1.[B]C(=O)N1CCN(C(=O)c2cn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H26BN7O2.C26H27N7O.C25H21ClF3N5O2.C24H19F4N5O2.C21H20F3N5O2.C21H22F3N5O2/c1-19(20-8-4-2-5-9-20)30-27-29-13-12-23(32-27)35-18-22(31-24(35)21-10-6-3-7-11-21)25(36)33-14-16-34(17-15-33)26(28)37;1-19(20-8-4-2-5-9-20)29-26-28-13-12-23(31-26)33-18-22(25(34)32-16-14-27-15-17-32)30-24(33)21-10-6-3-7-11-21;1-2-36-23(35)20-15-34(22(32-20)17-7-5-8-18(14-17)25(27,28)29)21-11-13-31-24(33-21)30-12-10-16-6-3-4-9-19(16)26;1-2-35-22(34)19-14-33(21(31-19)15-7-5-8-17(12-15)24(26,27)28)20-10-11-29-23(32-20)30-13-16-6-3-4-9-18(16)25;1-2-31-19(30)16-12-29(17-9-10-25-20(28-17)26-15-7-4-8-15)18(27-16)13-5-3-6-14(11-13)21(22,23)24;1-5-31-18(30)15-12-29(16-9-10-25-19(27-16)28-20(2,3)4)17(26-15)13-7-6-8-14(11-13)21(22,23)24/h2-13,18-19H,14-17H2,1H3,(H,29,30,32);2-13,18-19,27H,14-17H2,1H3,(H,28,29,31);3-9,11,13-15H,2,10,12H2,1H3,(H,30,31,33);3-12,14H,2,13H2,1H3,(H,29,30,32);3,5-6,9-12,15H,2,4,7-8H2,1H3,(H,25,26,28);6-12H,5H2,1-4H3,(H,25,27,28)/t2*19-;;;;/m00..../s1
InChIKeyYXTQYQNRGMVDFU-IPIZSZDZSA-N
MW2811.13 g/mol
LogP27.43
Rot. Bonds38

About CID 162220819

CID 162220819 (PubChem CID 162220819) has the molecular formula C144H135BClF13N34O11 and a molecular weight of 2811.13 g/mol.

Molecular Properties

Compound NameCID 162220819
PubChem CID162220819
Molecular FormulaC144H135BClF13N34O11
Molecular Weight2811.13 g/mol
Exact Mass2809.06
IUPAC Name—
SMILESCCOC(=O)c1cn(-c2ccnc(NC(C)(C)C)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NC3CCC3)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCCc3ccccc3Cl)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCc3ccccc3F)n2)c(-c2cccc(C(F)(F)F)c2)n1.C[C@H](Nc1nccc(-n2cc(C(=O)N3CCNCC3)nc2-c2ccccc2)n1)c1ccccc1.[B]C(=O)N1CCN(C(=O)c2cn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H26BN7O2.C26H27N7O.C25H21ClF3N5O2.C24H19F4N5O2.C21H20F3N5O2.C21H22F3N5O2/c1-19(20-8-4-2-5-9-20)30-27-29-13-12-23(32-27)35-18-22(31-24(35)21-10-6-3-7-11-21)25(36)33-14-16-34(17-15-33)26(28)37;1-19(20-8-4-2-5-9-20)29-26-28-13-12-23(31-26)33-18-22(25(34)32-16-14-27-15-17-32)30-24(33)21-10-6-3-7-11-21;1-2-36-23(35)20-15-34(22(32-20)17-7-5-8-18(14-17)25(27,28)29)21-11-13-31-24(33-21)30-12-10-16-6-3-4-9-19(16)26;1-2-35-22(34)19-14-33(21(31-19)15-7-5-8-17(12-15)24(26,27)28)20-10-11-29-23(32-20)30-13-16-6-3-4-9-18(16)25;1-2-31-19(30)16-12-29(17-9-10-25-20(28-17)26-15-7-4-8-15)18(27-16)13-5-3-6-14(11-13)21(22,23)24;1-5-31-18(30)15-12-29(16-9-10-25-19(27-16)28-20(2,3)4)17(26-15)13-7-6-8-14(11-13)21(22,23)24/h2-13,18-19H,14-17H2,1H3,(H,29,30,32);2-13,18-19,27H,14-17H2,1H3,(H,28,29,31);3-9,11,13-15H,2,10,12H2,1H3,(H,30,31,33);3-12,14H,2,13H2,1H3,(H,29,30,32);3,5-6,9-12,15H,2,4,7-8H2,1H3,(H,25,26,28);6-12H,5H2,1-4H3,(H,25,27,28)/t2*19-;;;;/m00..../s1
InChIKeyYXTQYQNRGMVDFU-IPIZSZDZSA-N
XLogP27.43
TPSA511.94 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds38
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002811.13
LogP ≤ 527.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162220819?
The IUPAC name of CID 162220819 (CID 162220819) is not available.
What is the SMILES notation for CID 162220819?
The canonical SMILES for CID 162220819 is CCOC(=O)c1cn(-c2ccnc(NC(C)(C)C)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NC3CCC3)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCCc3ccccc3Cl)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCc3ccccc3F)n2)c(-c2cccc(C(F)(F)F)c2)n1.C[C@H](Nc1nccc(-n2cc(C(=O)N3CCNCC3)nc2-c2ccccc2)n1)c1ccccc1.[B]C(=O)N1CCN(C(=O)c2cn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccccc3)n2)CC1.
What is the InChIKey of CID 162220819?
The InChIKey is YXTQYQNRGMVDFU-IPIZSZDZSA-N. The full InChI is InChI=1S/C27H26BN7O2.C26H27N7O.C25H21ClF3N5O2.C24H19F4N5O2.C21H20F3N5O2.C21H22F3N5O2/c1-19(20-8-4-2-5-9-20)30-27-29-13-12-23(32-27)35-18-22(31-24(35)21-10-6-3-7-11-21)25(36)33-14-16-34(17-15-33)26(28)37;1-19(20-8-4-2-5-9-20)29-26-28-13-12-23(31-26)33-18-22(25(34)32-16-14-27-15-17-32)30-24(33)21-10-6-3-7-11-21;1-2-36-23(35)20-15-34(22(32-20)17-7-5-8-18(14-17)25(27,28)29)21-11-13-31-24(33-21)30-12-10-16-6-3-4-9-19(16)26;1-2-35-22(34)19-14-33(21(31-19)15-7-5-8-17(12-15)24(26,27)28)20-10-11-29-23(32-20)30-13-16-6-3-4-9-18(16)25;1-2-31-19(30)16-12-29(17-9-10-25-20(28-17)26-15-7-4-8-15)18(27-16)13-5-3-6-14(11-13)21(22,23)24;1-5-31-18(30)15-12-29(16-9-10-25-19(27-16)28-20(2,3)4)17(26-15)13-7-6-8-14(11-13)21(22,23)24/h2-13,18-19H,14-17H2,1H3,(H,29,30,32);2-13,18-19,27H,14-17H2,1H3,(H,28,29,31);3-9,11,13-15H,2,10,12H2,1H3,(H,30,31,33);3-12,14H,2,13H2,1H3,(H,29,30,32);3,5-6,9-12,15H,2,4,7-8H2,1H3,(H,25,26,28);6-12H,5H2,1-4H3,(H,25,27,28)/t2*19-;;;;/m00..../s1.
What are the key properties of CID 162220819?
CID 162220819 has a molecular weight of 2811.13 g/mol, XLogP of 27.43, 38 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162220819 is sourced from PubChem (CID 162220819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).