CID 159587239

C113H141Cl4F4N15O21S14 — CID 159587239

IUPAC—
SMILESC.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CS(=O)(=O)Cl.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.2CH4.ClH.S4.S3.S2.H2S/c1-21(43)27-19-40(30-11-10-23(17-26(27)30)39-12-14-41(15-13-39)48(2,46)47)20-32(44)42-18-22(36)16-31(42)34(45)38-29-9-5-7-25(33(29)37)24-6-3-4-8-28(24)35;1-15(25)18-13-23(14-20(26)29-21(2,3)4)19-7-6-16(12-17(18)19)22-8-10-24(11-9-22)30(5,27)28;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-12(21)15-10-19(11-17(22)23)16-4-3-13(9-14(15)16)18-5-7-20(8-6-18)26(2,24)25;1-5(2,3)4;;;;1-3-4-2;1-3-2;1-2;/h3-11,17,19,22,31H,12-16,18,20H2,1-2H3,(H,38,45);6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;1-7,12,16,22H,8-10H2;3-4,9-10H,5-8,11H2,1-2H3,(H,22,23);1H3;2*1H4;1H;;;;1H2/t22-,31+;;;12-,16+;;;;;;;;;/m1..1........./s1
InChIKeyHJDVGBXTEQHKGH-YHVGGSLISA-N
MW2712.20 g/mol
LogP16.76
Rot. Bonds26

About CID 159587239

CID 159587239 (PubChem CID 159587239) has the molecular formula C113H141Cl4F4N15O21S14 and a molecular weight of 2712.20 g/mol.

Molecular Properties

Compound NameCID 159587239
PubChem CID159587239
Molecular FormulaC113H141Cl4F4N15O21S14
Molecular Weight2712.20 g/mol
Exact Mass2707.52
IUPAC Name—
SMILESC.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CS(=O)(=O)Cl.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.2CH4.ClH.S4.S3.S2.H2S/c1-21(43)27-19-40(30-11-10-23(17-26(27)30)39-12-14-41(15-13-39)48(2,46)47)20-32(44)42-18-22(36)16-31(42)34(45)38-29-9-5-7-25(33(29)37)24-6-3-4-8-28(24)35;1-15(25)18-13-23(14-20(26)29-21(2,3)4)19-7-6-16(12-17(18)19)22-8-10-24(11-9-22)30(5,27)28;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-12(21)15-10-19(11-17(22)23)16-4-3-13(9-14(15)16)18-5-7-20(8-6-18)26(2,24)25;1-5(2,3)4;;;;1-3-4-2;1-3-2;1-2;/h3-11,17,19,22,31H,12-16,18,20H2,1-2H3,(H,38,45);6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;1-7,12,16,22H,8-10H2;3-4,9-10H,5-8,11H2,1-2H3,(H,22,23);1H3;2*1H4;1H;;;;1H2/t22-,31+;;;12-,16+;;;;;;;;;/m1..1........./s1
InChIKeyHJDVGBXTEQHKGH-YHVGGSLISA-N
XLogP16.76
TPSA427.68 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002712.20
LogP ≤ 516.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

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Frequently Asked Questions

What is the IUPAC name of CID 159587239?
The IUPAC name of CID 159587239 (CID 159587239) is not available.
What is the SMILES notation for CID 159587239?
The canonical SMILES for CID 159587239 is C.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CS(=O)(=O)Cl.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 159587239?
The InChIKey is HJDVGBXTEQHKGH-YHVGGSLISA-N. The full InChI is InChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.2CH4.ClH.S4.S3.S2.H2S/c1-21(43)27-19-40(30-11-10-23(17-26(27)30)39-12-14-41(15-13-39)48(2,46)47)20-32(44)42-18-22(36)16-31(42)34(45)38-29-9-5-7-25(33(29)37)24-6-3-4-8-28(24)35;1-15(25)18-13-23(14-20(26)29-21(2,3)4)19-7-6-16(12-17(18)19)22-8-10-24(11-9-22)30(5,27)28;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-12(21)15-10-19(11-17(22)23)16-4-3-13(9-14(15)16)18-5-7-20(8-6-18)26(2,24)25;1-5(2,3)4;;;;1-3-4-2;1-3-2;1-2;/h3-11,17,19,22,31H,12-16,18,20H2,1-2H3,(H,38,45);6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;1-7,12,16,22H,8-10H2;3-4,9-10H,5-8,11H2,1-2H3,(H,22,23);1H3;2*1H4;1H;;;;1H2/t22-,31+;;;12-,16+;;;;;;;;;/m1..1........./s1.
What are the key properties of CID 159587239?
CID 159587239 has a molecular weight of 2712.20 g/mol, XLogP of 16.76, 26 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159587239 is sourced from PubChem (CID 159587239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).