CID 157482268

C87H111Cl3F10N26O16S11 — CID 157482268

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)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)O.CCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2)n1.CCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)n1.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.Nc1ccn(CC(F)(F)F)n1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C26H24F4N8O3.C16H14N4O3.C15H23FN4O3.C10H15FN4O.C10H16FNO4.C5H6F3N3.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-14(39)24-19-7-16(17-9-31-15(2)32-10-17)3-4-20(19)38(35-24)12-23(40)37-11-18(27)8-21(37)25(41)33-22-5-6-36(34-22)13-26(28,29)30;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;1-5-19-7-6-12(18-19)17-13(21)11-8-10(16)9-20(11)14(22)23-15(2,3)4;1-2-15-4-3-9(14-15)13-10(16)8-5-7(11)6-12-8;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-5(7,8)3-11-2-1-4(9)10-11;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,33,34,41);3-7H,8H2,1-2H3,(H,22,23);6-7,10-11H,5,8-9H2,1-4H3,(H,17,18,21);3-4,7-8,12H,2,5-6H2,1H3,(H,13,14,16);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,9,10);2-4H,1H3;1H3;2*1H;;;;1H2/t18-,21+;;10-,11+;7-,8+;6-,7+;;;;;;;;;/m1.111........./s1
InChIKeyAOSWXSMHXROSMI-OXGVIDQPSA-N
MW2426.09 g/mol
LogP12.15
Rot. Bonds19

About CID 157482268

CID 157482268 (PubChem CID 157482268) has the molecular formula C87H111Cl3F10N26O16S11 and a molecular weight of 2426.09 g/mol.

Molecular Properties

Compound NameCID 157482268
PubChem CID157482268
Molecular FormulaC87H111Cl3F10N26O16S11
Molecular Weight2426.09 g/mol
Exact Mass2422.45
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)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)O.CCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2)n1.CCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)n1.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.Nc1ccn(CC(F)(F)F)n1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C26H24F4N8O3.C16H14N4O3.C15H23FN4O3.C10H15FN4O.C10H16FNO4.C5H6F3N3.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-14(39)24-19-7-16(17-9-31-15(2)32-10-17)3-4-20(19)38(35-24)12-23(40)37-11-18(27)8-21(37)25(41)33-22-5-6-36(34-22)13-26(28,29)30;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;1-5-19-7-6-12(18-19)17-13(21)11-8-10(16)9-20(11)14(22)23-15(2,3)4;1-2-15-4-3-9(14-15)13-10(16)8-5-7(11)6-12-8;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-5(7,8)3-11-2-1-4(9)10-11;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,33,34,41);3-7H,8H2,1-2H3,(H,22,23);6-7,10-11H,5,8-9H2,1-4H3,(H,17,18,21);3-4,7-8,12H,2,5-6H2,1H3,(H,13,14,16);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,9,10);2-4H,1H3;1H3;2*1H;;;;1H2/t18-,21+;;10-,11+;7-,8+;6-,7+;;;;;;;;;/m1.111........./s1
InChIKeyAOSWXSMHXROSMI-OXGVIDQPSA-N
XLogP12.15
TPSA523.92 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds19
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002426.09
LogP ≤ 512.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

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Frequently Asked Questions

What is the IUPAC name of CID 157482268?
The IUPAC name of CID 157482268 (CID 157482268) is not available.
What is the SMILES notation for CID 157482268?
The canonical SMILES for CID 157482268 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)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)O.CCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2)n1.CCn1ccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)n1.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.Nc1ccn(CC(F)(F)F)n1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 157482268?
The InChIKey is AOSWXSMHXROSMI-OXGVIDQPSA-N. The full InChI is InChI=1S/C26H24F4N8O3.C16H14N4O3.C15H23FN4O3.C10H15FN4O.C10H16FNO4.C5H6F3N3.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-14(39)24-19-7-16(17-9-31-15(2)32-10-17)3-4-20(19)38(35-24)12-23(40)37-11-18(27)8-21(37)25(41)33-22-5-6-36(34-22)13-26(28,29)30;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;1-5-19-7-6-12(18-19)17-13(21)11-8-10(16)9-20(11)14(22)23-15(2,3)4;1-2-15-4-3-9(14-15)13-10(16)8-5-7(11)6-12-8;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;6-5(7,8)3-11-2-1-4(9)10-11;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,33,34,41);3-7H,8H2,1-2H3,(H,22,23);6-7,10-11H,5,8-9H2,1-4H3,(H,17,18,21);3-4,7-8,12H,2,5-6H2,1H3,(H,13,14,16);6-7H,4-5H2,1-3H3,(H,13,14);1-2H,3H2,(H2,9,10);2-4H,1H3;1H3;2*1H;;;;1H2/t18-,21+;;10-,11+;7-,8+;6-,7+;;;;;;;;;/m1.111........./s1.
What are the key properties of CID 157482268?
CID 157482268 has a molecular weight of 2426.09 g/mol, XLogP of 12.15, 19 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157482268 is sourced from PubChem (CID 157482268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).