CID 167632850

C168H179Cl6F3N24O22S2 — CID 167632850

About CID 167632850

CID 167632850 (PubChem CID 167632850) has the molecular formula C168H179Cl6F3N24O22S2 and a molecular weight of 3220.27 g/mol.

Molecular Properties

• Compound Name: CID 167632850
• PubChem CID: 167632850
• Molecular Formula: C168H179Cl6F3N24O22S2
• Molecular Weight: 3220.27 g/mol
• Exact Mass: 3215.12
• IUPAC Name: —
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCc4cn(CCCCC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)cn4)c3C2=O)C(=O)N1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H67Cl2FN8O9S.C57H63Cl2FN8O7S.C52H49Cl2FN8O6/c1-34-50(80-33-65-34)36-13-11-35(12-14-36)31-64-53(74)45-30-40(71)32-70(45)55(76)51(57(2,3)4)68-46(72)21-25-78-27-28-79-26-24-63-52(73)37-15-18-39(19-16-37)66-54(75)49-47(41-9-8-10-43(61)48(41)62)59(58(69-49)22-6-5-7-23-58)42-20-17-38(60)29-44(42)67-56(59)77;1-32-48(76-31-63-32)34-16-14-33(15-17-34)29-62-51(72)43-28-38(69)30-68(43)53(74)49(55(2,3)4)66-44(70)13-6-9-26-61-50(71)35-18-21-37(22-19-35)64-52(73)47-45(39-11-10-12-41(59)46(39)60)57(56(67-47)24-7-5-8-25-56)40-23-20-36(58)27-42(40)65-54(57)75;1-29-14-21-40(46(65)58-29)63-48(67)34-9-8-12-38(42(34)49(63)68)56-26-33-27-62(28-57-33)24-6-3-13-41(64)30-15-18-32(19-16-30)59-47(66)45-43(35-10-7-11-37(54)44(35)55)52(51(61-45)22-4-2-5-23-51)36-20-17-31(53)25-39(36)60-50(52)69/h8-20,29,33,40,45,47,49,51,69,71H,5-7,21-28,30-32H2,1-4H3,(H,63,73)(H,64,74)(H,66,75)(H,67,77)(H,68,72);10-12,14-23,27,31,38,43,45,47,49,67,69H,5-9,13,24-26,28-30H2,1-4H3,(H,61,71)(H,62,72)(H,64,73)(H,65,75)(H,66,70);7-12,15-20,25,27-28,40,43,45,56,61H,1-6,13-14,21-24,26H2,(H,58,65)(H,59,66)(H,60,69)/t40-,45+,47+,49-,51-,59-;38-,43+,45+,47-,49-,57-;40?,43-,45+,52+/m110/s1
• InChIKey: OBCGLYNWSXVSSF-WJWRODMBSA-N
• XLogP: 25.04
• TPSA: 624.01 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 47
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3220.27
LogP ≤ 5	25.04
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167632850?

The IUPAC name of CID 167632850 (CID 167632850) is not available.

What is the SMILES notation for CID 167632850?

The canonical SMILES for CID 167632850 is C=C1CCC(N2C(=O)c3cccc(NCc4cn(CCCCC(=O)c5ccc(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)cn4)c3C2=O)C(=O)N1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)cc2)C(C)(C)C)cc1.

What is the InChIKey of CID 167632850?

The InChIKey is OBCGLYNWSXVSSF-WJWRODMBSA-N. The full InChI is InChI=1S/C59H67Cl2FN8O9S.C57H63Cl2FN8O7S.C52H49Cl2FN8O6/c1-34-50(80-33-65-34)36-13-11-35(12-14-36)31-64-53(74)45-30-40(71)32-70(45)55(76)51(57(2,3)4)68-46(72)21-25-78-27-28-79-26-24-63-52(73)37-15-18-39(19-16-37)66-54(75)49-47(41-9-8-10-43(61)48(41)62)59(58(69-49)22-6-5-7-23-58)42-20-17-38(60)29-44(42)67-56(59)77;1-32-48(76-31-63-32)34-16-14-33(15-17-34)29-62-51(72)43-28-38(69)30-68(43)53(74)49(55(2,3)4)66-44(70)13-6-9-26-61-50(71)35-18-21-37(22-19-35)64-52(73)47-45(39-11-10-12-41(59)46(39)60)57(56(67-47)24-7-5-8-25-56)40-23-20-36(58)27-42(40)65-54(57)75;1-29-14-21-40(46(65)58-29)63-48(67)34-9-8-12-38(42(34)49(63)68)56-26-33-27-62(28-57-33)24-6-3-13-41(64)30-15-18-32(19-16-30)59-47(66)45-43(35-10-7-11-37(54)44(35)55)52(51(61-45)22-4-2-5-23-51)36-20-17-31(53)25-39(36)60-50(52)69/h8-20,29,33,40,45,47,49,51,69,71H,5-7,21-28,30-32H2,1-4H3,(H,63,73)(H,64,74)(H,66,75)(H,67,77)(H,68,72);10-12,14-23,27,31,38,43,45,47,49,67,69H,5-9,13,24-26,28-30H2,1-4H3,(H,61,71)(H,62,72)(H,64,73)(H,65,75)(H,66,70);7-12,15-20,25,27-28,40,43,45,56,61H,1-6,13-14,21-24,26H2,(H,58,65)(H,59,66)(H,60,69)/t40-,45+,47+,49-,51-,59-;38-,43+,45+,47-,49-,57-;40?,43-,45+,52+/m110/s1.

What are the key properties of CID 167632850?

CID 167632850 has a molecular weight of 3220.27 g/mol, XLogP of 25.04, 47 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167632850 is sourced from PubChem (CID 167632850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).