CID 157437820

C115H140Cl4F7N15O22S10 — CID 157437820

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(C(=O)C(F)(F)F)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)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.C22H26F3N3O4.C21H29N3O5S.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.2CH4.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;1-14(29)17-12-28(13-19(30)32-21(2,3)4)18-6-5-15(11-16(17)18)26-7-9-27(10-8-26)20(31)22(23,24)25;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;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);5-6,11-12H,7-10,13H2,1-4H3;6-7,12-13H,8-11,14H2,1-5H3;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
InChIKeyKDDCBVWAKHWKQU-WTKQYGNESA-N
MW2679.94 g/mol
LogP17.57
Rot. Bonds26

About CID 157437820

CID 157437820 (PubChem CID 157437820) has the molecular formula C115H140Cl4F7N15O22S10 and a molecular weight of 2679.94 g/mol.

Molecular Properties

Compound NameCID 157437820
PubChem CID157437820
Molecular FormulaC115H140Cl4F7N15O22S10
Molecular Weight2679.94 g/mol
Exact Mass2675.61
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(C(=O)C(F)(F)F)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)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.C22H26F3N3O4.C21H29N3O5S.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.2CH4.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;1-14(29)17-12-28(13-19(30)32-21(2,3)4)18-6-5-15(11-16(17)18)26-7-9-27(10-8-26)20(31)22(23,24)25;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;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);5-6,11-12H,7-10,13H2,1-4H3;6-7,12-13H,8-11,14H2,1-5H3;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
InChIKeyKDDCBVWAKHWKQU-WTKQYGNESA-N
XLogP17.57
TPSA435.96 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002679.94
LogP ≤ 517.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

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Frequently Asked Questions

What is the IUPAC name of CID 157437820?
The IUPAC name of CID 157437820 (CID 157437820) is not available.
What is the SMILES notation for CID 157437820?
The canonical SMILES for CID 157437820 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(C(=O)C(F)(F)F)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)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 157437820?
The InChIKey is KDDCBVWAKHWKQU-WTKQYGNESA-N. The full InChI is InChI=1S/C34H34ClF2N5O5S.C22H26F3N3O4.C21H29N3O5S.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.2CH4.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;1-14(29)17-12-28(13-19(30)32-21(2,3)4)18-6-5-15(11-16(17)18)26-7-9-27(10-8-26)20(31)22(23,24)25;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;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);5-6,11-12H,7-10,13H2,1-4H3;6-7,12-13H,8-11,14H2,1-5H3;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 157437820?
CID 157437820 has a molecular weight of 2679.94 g/mol, XLogP of 17.57, 26 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157437820 is sourced from PubChem (CID 157437820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).