CID 157393989

C129H139Br5F11IN22O25S28 — CID 157393989

IUPAC—
SMILESCC(=O)OI1(C)(OC(C)=O)OC(=O)c2ccccc21.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(O)Cc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C=O.Cc1cccc(Br)n1.O=C(N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1)C(F)(F)F.O=C(O)C(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1
InChIInChI=1S/2C27H26BrFN6O3.C16H22BrFN2O3.C16H14N4O3.C13H13BrF4N2O2.C12H13IO6.C10H16FNO3.C6H6BrN.C2HF3O2.S7.S6.S5.S4.S3.S2.H2S/c1-15(36)27-21-8-17(18-11-30-16(2)31-12-18)6-7-22(21)35(33-27)14-26(38)34-13-19(29)9-23(34)24(37)10-20-4-3-5-25(28)32-20;1-15(36)27(30)21-8-17(18-11-31-16(2)32-12-18)6-7-22(21)33-13-26(38)35-14-19(29)9-23(35)24(37)10-20-4-3-5-25(28)34-20;1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;14-11-3-1-2-8(19-11)5-10(21)9-4-7(15)6-20(9)12(22)13(16,17)18;1-8(14)17-13(3,18-9(2)15)11-7-5-4-6-10(11)12(16)19-13;1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;1-5-3-2-4-6(7)8-5;3-2(4,5)1(6)7;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,11-12,19,23-24,37H,9-10,13-14H2,1-2H3;3-8,11-12,19,23,30,33H,9-10,13-14H2,1-2H3;4-6,10,12-13,21H,7-9H2,1-3H3;3-7H,8H2,1-2H3,(H,22,23);1-3,7,9-10,21H,4-6H2;4-7H,1-3H3;6-8H,4-5H2,1-3H3;2-4H,1H3;(H,6,7);;;;;;;1H2/b;30-27+;;;;;;;;;;;;;;/t19-,23+,24?;19-,23+;10-,12+,13?;;7-,9+,10?;;7-,8+;;;;;;;;;/m111.1.1........./s1
InChIKeyBLYSGFCVLCARSF-IRLUWMGOSA-N
MW4030.94 g/mol
LogP21.34
Rot. Bonds29

About CID 157393989

CID 157393989 (PubChem CID 157393989) has the molecular formula C129H139Br5F11IN22O25S28 and a molecular weight of 4030.94 g/mol.

Molecular Properties

Compound NameCID 157393989
PubChem CID157393989
Molecular FormulaC129H139Br5F11IN22O25S28
Molecular Weight4030.94 g/mol
Exact Mass4021.72
IUPAC Name—
SMILESCC(=O)OI1(C)(OC(C)=O)OC(=O)c2ccccc21.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(O)Cc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C=O.Cc1cccc(Br)n1.O=C(N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1)C(F)(F)F.O=C(O)C(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1
InChIInChI=1S/2C27H26BrFN6O3.C16H22BrFN2O3.C16H14N4O3.C13H13BrF4N2O2.C12H13IO6.C10H16FNO3.C6H6BrN.C2HF3O2.S7.S6.S5.S4.S3.S2.H2S/c1-15(36)27-21-8-17(18-11-30-16(2)31-12-18)6-7-22(21)35(33-27)14-26(38)34-13-19(29)9-23(34)24(37)10-20-4-3-5-25(28)32-20;1-15(36)27(30)21-8-17(18-11-31-16(2)32-12-18)6-7-22(21)33-13-26(38)35-14-19(29)9-23(35)24(37)10-20-4-3-5-25(28)34-20;1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;14-11-3-1-2-8(19-11)5-10(21)9-4-7(15)6-20(9)12(22)13(16,17)18;1-8(14)17-13(3,18-9(2)15)11-7-5-4-6-10(11)12(16)19-13;1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;1-5-3-2-4-6(7)8-5;3-2(4,5)1(6)7;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,11-12,19,23-24,37H,9-10,13-14H2,1-2H3;3-8,11-12,19,23,30,33H,9-10,13-14H2,1-2H3;4-6,10,12-13,21H,7-9H2,1-3H3;3-7H,8H2,1-2H3,(H,22,23);1-3,7,9-10,21H,4-6H2;4-7H,1-3H3;6-8H,4-5H2,1-3H3;2-4H,1H3;(H,6,7);;;;;;;1H2/b;30-27+;;;;;;;;;;;;;;/t19-,23+,24?;19-,23+;10-,12+,13?;;7-,9+,10?;;7-,8+;;;;;;;;;/m111.1.1........./s1
InChIKeyBLYSGFCVLCARSF-IRLUWMGOSA-N
XLogP21.34
TPSA632.86 Ų
H-Bond Donors7
H-Bond Acceptors52
Rotatable Bonds29
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004030.94
LogP ≤ 521.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157393989?
The IUPAC name of CID 157393989 (CID 157393989) is not available.
What is the SMILES notation for CID 157393989?
The canonical SMILES for CID 157393989 is CC(=O)OI1(C)(OC(C)=O)OC(=O)c2ccccc21.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(O)Cc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C=O.Cc1cccc(Br)n1.O=C(N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1)C(F)(F)F.O=C(O)C(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1.
What is the InChIKey of CID 157393989?
The InChIKey is BLYSGFCVLCARSF-IRLUWMGOSA-N. The full InChI is InChI=1S/2C27H26BrFN6O3.C16H22BrFN2O3.C16H14N4O3.C13H13BrF4N2O2.C12H13IO6.C10H16FNO3.C6H6BrN.C2HF3O2.S7.S6.S5.S4.S3.S2.H2S/c1-15(36)27-21-8-17(18-11-30-16(2)31-12-18)6-7-22(21)35(33-27)14-26(38)34-13-19(29)9-23(34)24(37)10-20-4-3-5-25(28)32-20;1-15(36)27(30)21-8-17(18-11-31-16(2)32-12-18)6-7-22(21)33-13-26(38)35-14-19(29)9-23(35)24(37)10-20-4-3-5-25(28)34-20;1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;14-11-3-1-2-8(19-11)5-10(21)9-4-7(15)6-20(9)12(22)13(16,17)18;1-8(14)17-13(3,18-9(2)15)11-7-5-4-6-10(11)12(16)19-13;1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;1-5-3-2-4-6(7)8-5;3-2(4,5)1(6)7;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,11-12,19,23-24,37H,9-10,13-14H2,1-2H3;3-8,11-12,19,23,30,33H,9-10,13-14H2,1-2H3;4-6,10,12-13,21H,7-9H2,1-3H3;3-7H,8H2,1-2H3,(H,22,23);1-3,7,9-10,21H,4-6H2;4-7H,1-3H3;6-8H,4-5H2,1-3H3;2-4H,1H3;(H,6,7);;;;;;;1H2/b;30-27+;;;;;;;;;;;;;;/t19-,23+,24?;19-,23+;10-,12+,13?;;7-,9+,10?;;7-,8+;;;;;;;;;/m111.1.1........./s1.
What are the key properties of CID 157393989?
CID 157393989 has a molecular weight of 4030.94 g/mol, XLogP of 21.34, 29 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157393989 is sourced from PubChem (CID 157393989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).