CID 161381078

C157H196F8LiN35O32S27 — CID 161381078

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccc(C(=O)O)cn3)CC2)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.CO.COC(=O)c1ccc(N2CCC(N)CC2)nc1.COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3)CC2)nc1.COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)CC2)nc1.COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)CC2)nc1.NC1CCN(c2ccc(C(=O)O)cn2)CC1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.[Li+].[OH-]
InChIInChI=1S/C33H35FN8O5.C32H33FN8O5.C22H31FN4O5.C17H23FN4O3.C16H14N4O3.C12H17N3O2.C11H15N3O2.C10H16FNO4.C2HF3O.CH4O.CH4.Li.H2O.S7.S6.2S4.S3.S2.H2S/c1-19(43)31-26-12-21(23-15-35-20(2)36-16-23)4-6-27(26)42(39-31)18-30(44)41-17-24(34)13-28(41)32(45)38-25-8-10-40(11-9-25)29-7-5-22(14-37-29)33(46)47-3;1-18(42)30-25-11-20(22-14-34-19(2)35-15-22)3-5-26(25)41(38-30)17-29(43)40-16-23(33)12-27(40)31(44)37-24-7-9-39(10-8-24)28-6-4-21(13-36-28)32(45)46;1-22(2,3)32-21(30)27-13-15(23)11-17(27)19(28)25-16-7-9-26(10-8-16)18-6-5-14(12-24-18)20(29)31-4;1-25-17(24)11-2-3-15(20-9-11)22-6-4-13(5-7-22)21-16(23)14-8-12(18)10-19-14;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;1-17-12(16)9-2-3-11(14-8-9)15-6-4-10(13)5-7-15;12-9-3-5-14(6-4-9)10-2-1-8(7-13-10)11(15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;3-2(4,5)1-6;1-2;;;;1-3-5-7-6-4-2;1-3-5-6-4-2;2*1-3-4-2;1-3-2;1-2;/h4-7,12,14-16,24-25,28H,8-11,13,17-18H2,1-3H3,(H,38,45);3-6,11,13-15,23-24,27H,7-10,12,16-17H2,1-2H3,(H,37,44)(H,45,46);5-6,12,15-17H,7-11,13H2,1-4H3,(H,25,28);2-3,9,12-14,19H,4-8,10H2,1H3,(H,21,23);3-7H,8H2,1-2H3,(H,22,23);2-3,8,10H,4-7,13H2,1H3;1-2,7,9H,3-6,12H2,(H,15,16);6-7H,4-5H2,1-3H3,(H,13,14);1H;2H,1H3;1H4;;1H2;;;;;;;1H2/q;;;;;;;;;;;+1;;;;;;;;/p-1/t24-,28+;23-,27+;15-,17+;12-,14+;;;;6-,7+;;;;;;;;;;;;/m1111...1............/s1
InChIKeyVRSPWHFMJARYQI-OHGQXQPSSA-M
MW4110.24 g/mol
LogP11.57
Rot. Bonds33

About CID 161381078

CID 161381078 (PubChem CID 161381078) has the molecular formula C157H196F8LiN35O32S27 and a molecular weight of 4110.24 g/mol.

Molecular Properties

Compound NameCID 161381078
PubChem CID161381078
Molecular FormulaC157H196F8LiN35O32S27
Molecular Weight4110.24 g/mol
Exact Mass4105.73
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccc(C(=O)O)cn3)CC2)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.CO.COC(=O)c1ccc(N2CCC(N)CC2)nc1.COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3)CC2)nc1.COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)CC2)nc1.COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)CC2)nc1.NC1CCN(c2ccc(C(=O)O)cn2)CC1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.[Li+].[OH-]
InChIInChI=1S/C33H35FN8O5.C32H33FN8O5.C22H31FN4O5.C17H23FN4O3.C16H14N4O3.C12H17N3O2.C11H15N3O2.C10H16FNO4.C2HF3O.CH4O.CH4.Li.H2O.S7.S6.2S4.S3.S2.H2S/c1-19(43)31-26-12-21(23-15-35-20(2)36-16-23)4-6-27(26)42(39-31)18-30(44)41-17-24(34)13-28(41)32(45)38-25-8-10-40(11-9-25)29-7-5-22(14-37-29)33(46)47-3;1-18(42)30-25-11-20(22-14-34-19(2)35-15-22)3-5-26(25)41(38-30)17-29(43)40-16-23(33)12-27(40)31(44)37-24-7-9-39(10-8-24)28-6-4-21(13-36-28)32(45)46;1-22(2,3)32-21(30)27-13-15(23)11-17(27)19(28)25-16-7-9-26(10-8-16)18-6-5-14(12-24-18)20(29)31-4;1-25-17(24)11-2-3-15(20-9-11)22-6-4-13(5-7-22)21-16(23)14-8-12(18)10-19-14;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;1-17-12(16)9-2-3-11(14-8-9)15-6-4-10(13)5-7-15;12-9-3-5-14(6-4-9)10-2-1-8(7-13-10)11(15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;3-2(4,5)1-6;1-2;;;;1-3-5-7-6-4-2;1-3-5-6-4-2;2*1-3-4-2;1-3-2;1-2;/h4-7,12,14-16,24-25,28H,8-11,13,17-18H2,1-3H3,(H,38,45);3-6,11,13-15,23-24,27H,7-10,12,16-17H2,1-2H3,(H,37,44)(H,45,46);5-6,12,15-17H,7-11,13H2,1-4H3,(H,25,28);2-3,9,12-14,19H,4-8,10H2,1H3,(H,21,23);3-7H,8H2,1-2H3,(H,22,23);2-3,8,10H,4-7,13H2,1H3;1-2,7,9H,3-6,12H2,(H,15,16);6-7H,4-5H2,1-3H3,(H,13,14);1H;2H,1H3;1H4;;1H2;;;;;;;1H2/q;;;;;;;;;;;+1;;;;;;;;/p-1/t24-,28+;23-,27+;15-,17+;12-,14+;;;;6-,7+;;;;;;;;;;;;/m1111...1............/s1
InChIKeyVRSPWHFMJARYQI-OHGQXQPSSA-M
XLogP11.57
TPSA880.66 Ų
H-Bond Donors12
H-Bond Acceptors67
Rotatable Bonds33
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004110.24
LogP ≤ 511.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1067

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Frequently Asked Questions

What is the IUPAC name of CID 161381078?
The IUPAC name of CID 161381078 (CID 161381078) is not available.
What is the SMILES notation for CID 161381078?
The canonical SMILES for CID 161381078 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccc(C(=O)O)cn3)CC2)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.CO.COC(=O)c1ccc(N2CCC(N)CC2)nc1.COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3)CC2)nc1.COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)CC2)nc1.COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)CC2)nc1.NC1CCN(c2ccc(C(=O)O)cn2)CC1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.[Li+].[OH-].
What is the InChIKey of CID 161381078?
The InChIKey is VRSPWHFMJARYQI-OHGQXQPSSA-M. The full InChI is InChI=1S/C33H35FN8O5.C32H33FN8O5.C22H31FN4O5.C17H23FN4O3.C16H14N4O3.C12H17N3O2.C11H15N3O2.C10H16FNO4.C2HF3O.CH4O.CH4.Li.H2O.S7.S6.2S4.S3.S2.H2S/c1-19(43)31-26-12-21(23-15-35-20(2)36-16-23)4-6-27(26)42(39-31)18-30(44)41-17-24(34)13-28(41)32(45)38-25-8-10-40(11-9-25)29-7-5-22(14-37-29)33(46)47-3;1-18(42)30-25-11-20(22-14-34-19(2)35-15-22)3-5-26(25)41(38-30)17-29(43)40-16-23(33)12-27(40)31(44)37-24-7-9-39(10-8-24)28-6-4-21(13-36-28)32(45)46;1-22(2,3)32-21(30)27-13-15(23)11-17(27)19(28)25-16-7-9-26(10-8-16)18-6-5-14(12-24-18)20(29)31-4;1-25-17(24)11-2-3-15(20-9-11)22-6-4-13(5-7-22)21-16(23)14-8-12(18)10-19-14;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;1-17-12(16)9-2-3-11(14-8-9)15-6-4-10(13)5-7-15;12-9-3-5-14(6-4-9)10-2-1-8(7-13-10)11(15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;3-2(4,5)1-6;1-2;;;;1-3-5-7-6-4-2;1-3-5-6-4-2;2*1-3-4-2;1-3-2;1-2;/h4-7,12,14-16,24-25,28H,8-11,13,17-18H2,1-3H3,(H,38,45);3-6,11,13-15,23-24,27H,7-10,12,16-17H2,1-2H3,(H,37,44)(H,45,46);5-6,12,15-17H,7-11,13H2,1-4H3,(H,25,28);2-3,9,12-14,19H,4-8,10H2,1H3,(H,21,23);3-7H,8H2,1-2H3,(H,22,23);2-3,8,10H,4-7,13H2,1H3;1-2,7,9H,3-6,12H2,(H,15,16);6-7H,4-5H2,1-3H3,(H,13,14);1H;2H,1H3;1H4;;1H2;;;;;;;1H2/q;;;;;;;;;;;+1;;;;;;;;/p-1/t24-,28+;23-,27+;15-,17+;12-,14+;;;;6-,7+;;;;;;;;;;;;/m1111...1............/s1.
What are the key properties of CID 161381078?
CID 161381078 has a molecular weight of 4110.24 g/mol, XLogP of 11.57, 33 rotatable bonds, 12 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161381078 is sourced from PubChem (CID 161381078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).