CID 158638425

C121H134BBrCl3F5N28O16 — CID 158638425

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cnc(N4CCCC4)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CC1(C)OB(c2cnc(N3CCCC3)nc2)OC1(C)C.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O
InChIInChI=1S/C35H31ClF2N8O3.C22H26N6O3.C18H18N6O3.C17H15ClF2N2O.C14H22BN3O2.C14H16BrN3O3.CH3F.ClH.H2O/c36-26-8-2-1-6-23(26)24-7-5-9-27(31(24)38)42-34(49)29-15-22(37)18-45(29)30(47)19-46-28-11-10-20(14-25(28)32(43-46)33(39)48)21-16-40-35(41-17-21)44-12-3-4-13-44;1-22(2,3)31-18(29)13-28-17-7-6-14(10-16(17)19(26-28)20(23)30)15-11-24-21(25-12-15)27-8-4-5-9-27;19-17(27)16-13-7-11(3-4-14(13)24(22-16)10-15(25)26)12-8-20-18(21-9-12)23-5-1-2-6-23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-13(2)14(3,4)20-15(19-13)11-9-16-12(17-10-11)18-7-5-6-8-18;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;1-2;;/h1-2,5-11,14,16-17,22,29H,3-4,12-13,15,18-19H2,(H2,39,48)(H,42,49);6-7,10-12H,4-5,8-9,13H2,1-3H3,(H2,23,30);3-4,7-9H,1-2,5-6,10H2,(H2,19,27)(H,25,26);1-7,10,15,21H,8-9H2,(H,22,23);9-10H,5-8H2,1-4H3;4-6H,7H2,1-3H3,(H2,16,20);1H3;1H;1H2/t22-,29+;;;10-,15+;;;;;/m1..1...../s1/i/hD
InChIKeyOBQBJLPYFNFBTO-VHBYSGGRSA-N
MW2529.65 g/mol
LogP16.62
Rot. Bonds26

About CID 158638425

CID 158638425 (PubChem CID 158638425) has the molecular formula C121H134BBrCl3F5N28O16 and a molecular weight of 2529.65 g/mol.

Molecular Properties

Compound NameCID 158638425
PubChem CID158638425
Molecular FormulaC121H134BBrCl3F5N28O16
Molecular Weight2529.65 g/mol
Exact Mass2525.89
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cnc(N4CCCC4)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CC1(C)OB(c2cnc(N3CCCC3)nc2)OC1(C)C.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O
InChIInChI=1S/C35H31ClF2N8O3.C22H26N6O3.C18H18N6O3.C17H15ClF2N2O.C14H22BN3O2.C14H16BrN3O3.CH3F.ClH.H2O/c36-26-8-2-1-6-23(26)24-7-5-9-27(31(24)38)42-34(49)29-15-22(37)18-45(29)30(47)19-46-28-11-10-20(14-25(28)32(43-46)33(39)48)21-16-40-35(41-17-21)44-12-3-4-13-44;1-22(2,3)31-18(29)13-28-17-7-6-14(10-16(17)19(26-28)20(23)30)15-11-24-21(25-12-15)27-8-4-5-9-27;19-17(27)16-13-7-11(3-4-14(13)24(22-16)10-15(25)26)12-8-20-18(21-9-12)23-5-1-2-6-23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-13(2)14(3,4)20-15(19-13)11-9-16-12(17-10-11)18-7-5-6-8-18;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;1-2;;/h1-2,5-11,14,16-17,22,29H,3-4,12-13,15,18-19H2,(H2,39,48)(H,42,49);6-7,10-12H,4-5,8-9,13H2,1-3H3,(H2,23,30);3-4,7-9H,1-2,5-6,10H2,(H2,19,27)(H,25,26);1-7,10,15,21H,8-9H2,(H,22,23);9-10H,5-8H2,1-4H3;4-6H,7H2,1-3H3,(H2,16,20);1H3;1H;1H2/t22-,29+;;;10-,15+;;;;;/m1..1...../s1/i/hD
InChIKeyOBQBJLPYFNFBTO-VHBYSGGRSA-N
XLogP16.62
TPSA590.12 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002529.65
LogP ≤ 516.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158638425?
The IUPAC name of CID 158638425 (CID 158638425) is not available.
What is the SMILES notation for CID 158638425?
The canonical SMILES for CID 158638425 is CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cnc(N4CCCC4)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CC1(C)OB(c2cnc(N3CCCC3)nc2)OC1(C)C.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O.
What is the InChIKey of CID 158638425?
The InChIKey is OBQBJLPYFNFBTO-VHBYSGGRSA-N. The full InChI is InChI=1S/C35H31ClF2N8O3.C22H26N6O3.C18H18N6O3.C17H15ClF2N2O.C14H22BN3O2.C14H16BrN3O3.CH3F.ClH.H2O/c36-26-8-2-1-6-23(26)24-7-5-9-27(31(24)38)42-34(49)29-15-22(37)18-45(29)30(47)19-46-28-11-10-20(14-25(28)32(43-46)33(39)48)21-16-40-35(41-17-21)44-12-3-4-13-44;1-22(2,3)31-18(29)13-28-17-7-6-14(10-16(17)19(26-28)20(23)30)15-11-24-21(25-12-15)27-8-4-5-9-27;19-17(27)16-13-7-11(3-4-14(13)24(22-16)10-15(25)26)12-8-20-18(21-9-12)23-5-1-2-6-23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-13(2)14(3,4)20-15(19-13)11-9-16-12(17-10-11)18-7-5-6-8-18;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;1-2;;/h1-2,5-11,14,16-17,22,29H,3-4,12-13,15,18-19H2,(H2,39,48)(H,42,49);6-7,10-12H,4-5,8-9,13H2,1-3H3,(H2,23,30);3-4,7-9H,1-2,5-6,10H2,(H2,19,27)(H,25,26);1-7,10,15,21H,8-9H2,(H,22,23);9-10H,5-8H2,1-4H3;4-6H,7H2,1-3H3,(H2,16,20);1H3;1H;1H2/t22-,29+;;;10-,15+;;;;;/m1..1...../s1/i/hD.
What are the key properties of CID 158638425?
CID 158638425 has a molecular weight of 2529.65 g/mol, XLogP of 16.62, 26 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158638425 is sourced from PubChem (CID 158638425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).