CID 158610368

C91H113Cl3F16N26O16S11 — CID 158610368

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(CC(F)(F)F)cc2C)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.CS(=O)(=O)Cl.Cc1cn(CC(F)(F)F)nc1N.Cc1cn(CC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1.Cc1cn(CC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cl.Cl.Cn1ccnc1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H26F4N8O3.C16H22F4N4O3.C16H14N4O3.C11H14F4N4O.C10H16FNO4.C6H8F3N3.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-14-10-37(13-27(29,30)31)36-25(14)34-26(42)22-7-19(28)11-38(22)23(41)12-39-21-5-4-17(18-8-32-16(3)33-9-18)6-20(21)24(35-39)15(2)40;1-9-6-23(8-16(18,19)20)22-12(9)21-13(25)11-5-10(17)7-24(11)14(26)27-15(2,3)4;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;1-6-4-19(5-11(13,14)15)18-9(6)17-10(20)8-2-7(12)3-16-8;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-4-2-12(11-5(4)10)3-6(7,8)9;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h4-6,8-10,19,22H,7,11-13H2,1-3H3,(H,34,36,42);6,10-11H,5,7-8H2,1-4H3,(H,21,22,25);3-7H,8H2,1-2H3,(H,22,23);4,7-8,16H,2-3,5H2,1H3,(H,17,18,20);6-7H,4-5H2,1-3H3,(H,13,14);2H,3H2,1H3,(H2,10,11);2-4H,1H3;1H3;2*1H;;;;1H2/t19-,22+;10-,11+;;7-,8+;6-,7+;;;;;;;;;/m11.11........./s1
InChIKeyINANOTDHEMOTHU-HPKGMZLSSA-N
MW2590.13 g/mol
LogP14.46
Rot. Bonds19

About CID 158610368

CID 158610368 (PubChem CID 158610368) has the molecular formula C91H113Cl3F16N26O16S11 and a molecular weight of 2590.13 g/mol.

Molecular Properties

Compound NameCID 158610368
PubChem CID158610368
Molecular FormulaC91H113Cl3F16N26O16S11
Molecular Weight2590.13 g/mol
Exact Mass2586.46
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(CC(F)(F)F)cc2C)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.CS(=O)(=O)Cl.Cc1cn(CC(F)(F)F)nc1N.Cc1cn(CC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1.Cc1cn(CC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cl.Cl.Cn1ccnc1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H26F4N8O3.C16H22F4N4O3.C16H14N4O3.C11H14F4N4O.C10H16FNO4.C6H8F3N3.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-14-10-37(13-27(29,30)31)36-25(14)34-26(42)22-7-19(28)11-38(22)23(41)12-39-21-5-4-17(18-8-32-16(3)33-9-18)6-20(21)24(35-39)15(2)40;1-9-6-23(8-16(18,19)20)22-12(9)21-13(25)11-5-10(17)7-24(11)14(26)27-15(2,3)4;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;1-6-4-19(5-11(13,14)15)18-9(6)17-10(20)8-2-7(12)3-16-8;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-4-2-12(11-5(4)10)3-6(7,8)9;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h4-6,8-10,19,22H,7,11-13H2,1-3H3,(H,34,36,42);6,10-11H,5,7-8H2,1-4H3,(H,21,22,25);3-7H,8H2,1-2H3,(H,22,23);4,7-8,16H,2-3,5H2,1H3,(H,17,18,20);6-7H,4-5H2,1-3H3,(H,13,14);2H,3H2,1H3,(H2,10,11);2-4H,1H3;1H3;2*1H;;;;1H2/t19-,22+;10-,11+;;7-,8+;6-,7+;;;;;;;;;/m11.11........./s1
InChIKeyINANOTDHEMOTHU-HPKGMZLSSA-N
XLogP14.46
TPSA523.92 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds19
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002590.13
LogP ≤ 514.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

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Frequently Asked Questions

What is the IUPAC name of CID 158610368?
The IUPAC name of CID 158610368 (CID 158610368) is not available.
What is the SMILES notation for CID 158610368?
The canonical SMILES for CID 158610368 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(CC(F)(F)F)cc2C)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.CS(=O)(=O)Cl.Cc1cn(CC(F)(F)F)nc1N.Cc1cn(CC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1.Cc1cn(CC(F)(F)F)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cl.Cl.Cn1ccnc1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 158610368?
The InChIKey is INANOTDHEMOTHU-HPKGMZLSSA-N. The full InChI is InChI=1S/C27H26F4N8O3.C16H22F4N4O3.C16H14N4O3.C11H14F4N4O.C10H16FNO4.C6H8F3N3.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-14-10-37(13-27(29,30)31)36-25(14)34-26(42)22-7-19(28)11-38(22)23(41)12-39-21-5-4-17(18-8-32-16(3)33-9-18)6-20(21)24(35-39)15(2)40;1-9-6-23(8-16(18,19)20)22-12(9)21-13(25)11-5-10(17)7-24(11)14(26)27-15(2,3)4;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;1-6-4-19(5-11(13,14)15)18-9(6)17-10(20)8-2-7(12)3-16-8;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-4-2-12(11-5(4)10)3-6(7,8)9;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h4-6,8-10,19,22H,7,11-13H2,1-3H3,(H,34,36,42);6,10-11H,5,7-8H2,1-4H3,(H,21,22,25);3-7H,8H2,1-2H3,(H,22,23);4,7-8,16H,2-3,5H2,1H3,(H,17,18,20);6-7H,4-5H2,1-3H3,(H,13,14);2H,3H2,1H3,(H2,10,11);2-4H,1H3;1H3;2*1H;;;;1H2/t19-,22+;10-,11+;;7-,8+;6-,7+;;;;;;;;;/m11.11........./s1.
What are the key properties of CID 158610368?
CID 158610368 has a molecular weight of 2590.13 g/mol, XLogP of 14.46, 19 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158610368 is sourced from PubChem (CID 158610368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).