CID 160829879

C157H196F8LiN35O32S28 — CID 160829879

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=S.[Li+].[OH-]
InChIInChI=1S/C33H35FN8O5.C32H33FN8O5.C22H31FN4O5.C17H23FN4O3.C16H14N4O3.C12H17N3O2.C11H15N3O2.C10H16FNO4.C2HF3O.CH4O.CH4.Li.H2O.S7.S6.S5.S4.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;1-3-5-4-2;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
InChIKeySGQSXDMMVHTNKK-OHGQXQPSSA-M
MW4142.31 g/mol
LogP11.56
Rot. Bonds33

About CID 160829879

CID 160829879 (PubChem CID 160829879) has the molecular formula C157H196F8LiN35O32S28 and a molecular weight of 4142.31 g/mol.

Molecular Properties

Compound NameCID 160829879
PubChem CID160829879
Molecular FormulaC157H196F8LiN35O32S28
Molecular Weight4142.31 g/mol
Exact Mass4137.70
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=S.[Li+].[OH-]
InChIInChI=1S/C33H35FN8O5.C32H33FN8O5.C22H31FN4O5.C17H23FN4O3.C16H14N4O3.C12H17N3O2.C11H15N3O2.C10H16FNO4.C2HF3O.CH4O.CH4.Li.H2O.S7.S6.S5.S4.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;1-3-5-4-2;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
InChIKeySGQSXDMMVHTNKK-OHGQXQPSSA-M
XLogP11.56
TPSA880.66 Ų
H-Bond Donors12
H-Bond Acceptors67
Rotatable Bonds33
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004142.31
LogP ≤ 511.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1067

Analyze CID 160829879 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160829879?
The IUPAC name of CID 160829879 (CID 160829879) is not available.
What is the SMILES notation for CID 160829879?
The canonical SMILES for CID 160829879 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=S.[Li+].[OH-].
What is the InChIKey of CID 160829879?
The InChIKey is SGQSXDMMVHTNKK-OHGQXQPSSA-M. The full InChI is InChI=1S/C33H35FN8O5.C32H33FN8O5.C22H31FN4O5.C17H23FN4O3.C16H14N4O3.C12H17N3O2.C11H15N3O2.C10H16FNO4.C2HF3O.CH4O.CH4.Li.H2O.S7.S6.S5.S4.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;1-3-5-4-2;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 160829879?
CID 160829879 has a molecular weight of 4142.31 g/mol, XLogP of 11.56, 33 rotatable bonds, 12 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160829879 is sourced from PubChem (CID 160829879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).