CID 159549822

C103H134BCl2F8N22O16S — CID 159549822

IUPAC—
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)[C@H](N)CC(=O)O.CC(C)(O)C(C)(C)O[B]c1c[nH]c2ncc(F)cc12.COC(=O)C[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C.COC(=O)C[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.COC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.COC(=O)C[C@@H]([NH3+])C(C)(C)C.[Cl-]
InChIInChI=1S/C26H27F2N5O4S.C19H21F2N5O2.C18H19F2N5O2.C13H17BFN2O2.C12H17ClFN3O2.C8H17NO2.C7H15NO2.ClH/c1-15-6-8-17(9-7-15)38(35,36)33-14-19(18-10-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(26(2,3)4)11-22(34)37-5;1-19(2,3)14(6-15(27)28-4)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16;1-18(2,3)13(5-14(26)27)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15;1-12(2,18)13(3,4)19-14-10-7-17-11-9(10)5-8(15)6-16-11;1-12(2,3)8(5-9(18)19-4)16-10-7(14)6-15-11(13)17-10;1-8(2,3)6(9)5-7(10)11-4;1-7(2,3)5(8)4-6(9)10;/h6-10,12-14,21H,11H2,1-5H3,(H,29,31,32);5,7-9,14H,6H2,1-4H3,(H,22,23)(H,24,25,26);4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25);5-7,18H,1-4H3,(H,16,17);6,8H,5H2,1-4H3,(H,15,16,17);6H,5,9H2,1-4H3;5H,4,8H2,1-3H3,(H,9,10);1H/t21-;14-;13-;;8-;6-;5-;/m111.111./s1
InChIKeyOVPOTWCHMPPRFL-WUOXDNCOSA-N
MW2202.11 g/mol
LogP14.21
Rot. Bonds29

About CID 159549822

CID 159549822 (PubChem CID 159549822) has the molecular formula C103H134BCl2F8N22O16S and a molecular weight of 2202.11 g/mol.

Molecular Properties

Compound NameCID 159549822
PubChem CID159549822
Molecular FormulaC103H134BCl2F8N22O16S
Molecular Weight2202.11 g/mol
Exact Mass2199.94
IUPAC Name—
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)[C@H](N)CC(=O)O.CC(C)(O)C(C)(C)O[B]c1c[nH]c2ncc(F)cc12.COC(=O)C[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C.COC(=O)C[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.COC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.COC(=O)C[C@@H]([NH3+])C(C)(C)C.[Cl-]
InChIInChI=1S/C26H27F2N5O4S.C19H21F2N5O2.C18H19F2N5O2.C13H17BFN2O2.C12H17ClFN3O2.C8H17NO2.C7H15NO2.ClH/c1-15-6-8-17(9-7-15)38(35,36)33-14-19(18-10-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(26(2,3)4)11-22(34)37-5;1-19(2,3)14(6-15(27)28-4)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16;1-18(2,3)13(5-14(26)27)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15;1-12(2,18)13(3,4)19-14-10-7-17-11-9(10)5-8(15)6-16-11;1-12(2,3)8(5-9(18)19-4)16-10-7(14)6-15-11(13)17-10;1-8(2,3)6(9)5-7(10)11-4;1-7(2,3)5(8)4-6(9)10;/h6-10,12-14,21H,11H2,1-5H3,(H,29,31,32);5,7-9,14H,6H2,1-4H3,(H,22,23)(H,24,25,26);4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25);5-7,18H,1-4H3,(H,16,17);6,8H,5H2,1-4H3,(H,15,16,17);6H,5,9H2,1-4H3;5H,4,8H2,1-3H3,(H,9,10);1H/t21-;14-;13-;;8-;6-;5-;/m111.111./s1
InChIKeyOVPOTWCHMPPRFL-WUOXDNCOSA-N
XLogP14.21
TPSA552.16 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002202.11
LogP ≤ 514.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

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 159549822?
The IUPAC name of CID 159549822 (CID 159549822) is not available.
What is the SMILES notation for CID 159549822?
The canonical SMILES for CID 159549822 is CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CC(C)(C)[C@H](N)CC(=O)O.CC(C)(O)C(C)(C)O[B]c1c[nH]c2ncc(F)cc12.COC(=O)C[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(C)(C)C.COC(=O)C[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C(C)(C)C.COC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.COC(=O)C[C@@H]([NH3+])C(C)(C)C.[Cl-].
What is the InChIKey of CID 159549822?
The InChIKey is OVPOTWCHMPPRFL-WUOXDNCOSA-N. The full InChI is InChI=1S/C26H27F2N5O4S.C19H21F2N5O2.C18H19F2N5O2.C13H17BFN2O2.C12H17ClFN3O2.C8H17NO2.C7H15NO2.ClH/c1-15-6-8-17(9-7-15)38(35,36)33-14-19(18-10-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(26(2,3)4)11-22(34)37-5;1-19(2,3)14(6-15(27)28-4)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16;1-18(2,3)13(5-14(26)27)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15;1-12(2,18)13(3,4)19-14-10-7-17-11-9(10)5-8(15)6-16-11;1-12(2,3)8(5-9(18)19-4)16-10-7(14)6-15-11(13)17-10;1-8(2,3)6(9)5-7(10)11-4;1-7(2,3)5(8)4-6(9)10;/h6-10,12-14,21H,11H2,1-5H3,(H,29,31,32);5,7-9,14H,6H2,1-4H3,(H,22,23)(H,24,25,26);4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25);5-7,18H,1-4H3,(H,16,17);6,8H,5H2,1-4H3,(H,15,16,17);6H,5,9H2,1-4H3;5H,4,8H2,1-3H3,(H,9,10);1H/t21-;14-;13-;;8-;6-;5-;/m111.111./s1.
What are the key properties of CID 159549822?
CID 159549822 has a molecular weight of 2202.11 g/mol, XLogP of 14.21, 29 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159549822 is sourced from PubChem (CID 159549822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).