CID 158839580

C111H133Cl4F4N15O21S10 — CID 158839580

IUPAC—
SMILESCC(=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
InChIInChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.ClH.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;;1-3-2;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;1H;;;1H2/t22-,31+;;;12-,16+;;;;;;/m1..1....../s1
InChIKeyMAJIFFHPLUHOOD-FHDDGMGMSA-N
MW2551.84 g/mol
LogP15.50
Rot. Bonds26

About CID 158839580

CID 158839580 (PubChem CID 158839580) has the molecular formula C111H133Cl4F4N15O21S10 and a molecular weight of 2551.84 g/mol.

Molecular Properties

Compound NameCID 158839580
PubChem CID158839580
Molecular FormulaC111H133Cl4F4N15O21S10
Molecular Weight2551.84 g/mol
Exact Mass2547.57
IUPAC Name—
SMILESCC(=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
InChIInChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.ClH.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;;1-3-2;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;1H;;;1H2/t22-,31+;;;12-,16+;;;;;;/m1..1....../s1
InChIKeyMAJIFFHPLUHOOD-FHDDGMGMSA-N
XLogP15.50
TPSA427.68 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002551.84
LogP ≤ 515.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

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Frequently Asked Questions

What is the IUPAC name of CID 158839580?
The IUPAC name of CID 158839580 (CID 158839580) is not available.
What is the SMILES notation for CID 158839580?
The canonical SMILES for CID 158839580 is 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.
What is the InChIKey of CID 158839580?
The InChIKey is MAJIFFHPLUHOOD-FHDDGMGMSA-N. The full InChI is InChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.ClH.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;;1-3-2;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;1H;;;1H2/t22-,31+;;;12-,16+;;;;;;/m1..1....../s1.
What are the key properties of CID 158839580?
CID 158839580 has a molecular weight of 2551.84 g/mol, XLogP of 15.50, 26 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158839580 is sourced from PubChem (CID 158839580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).