CID 165083353

C159H154Cl2F3N25O29S — CID 165083353

IUPAC—
SMILESCOc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C)c2F)CC1.COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3(C(=O)Nc4cc(C)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)NCCCC(=O)COc1c(OC)cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1OC
InChIInChI=1S/C57H56ClFN8O10.C53H47ClFN9O10.C49H51FN8O9S/c1-31-15-20-39-42(26-31)62-55(74)57(39)47(37-12-7-13-40(58)48(37)59)49(64-56(57)23-5-4-6-24-56)53(72)61-33-18-16-32(17-19-33)51(70)60-25-9-10-35(68)30-77-50-44(75-2)27-34(28-45(50)76-3)65-66-41-14-8-11-36-38(41)29-67(54(36)73)43-21-22-46(69)63-52(43)71;1-70-41-12-6-10-38(55)46(41)48-36-20-29(54)13-15-33(36)47-28(24-57-48)25-58-53(61-47)59-30-14-16-35(42(21-30)71-2)50(67)56-19-7-8-32(65)27-74-49-43(72-3)22-31(23-44(49)73-4)62-63-39-11-5-9-34-37(39)26-64(52(34)69)40-17-18-45(66)60-51(40)68;1-29-8-4-13-38(43(29)50)67-33-17-19-49(20-18-33,26-30-9-5-14-41(53-30)54-48-52-22-23-68-48)47(63)51-21-7-10-32(59)28-66-44-39(64-2)24-31(25-40(44)65-3)56-57-36-12-6-11-34-35(36)27-58(46(34)62)37-15-16-42(60)55-45(37)61/h7-8,11-20,26-28,43,47,49,64H,4-6,9-10,21-25,29-30H2,1-3H3,(H,60,70)(H,61,72)(H,62,74)(H,63,69,71);5-6,9-16,20-23,25,40H,7-8,17-19,24,26-27H2,1-4H3,(H,56,67)(H,58,59,61)(H,60,66,68);4-6,8-9,11-14,22-25,33,37H,7,10,15-21,26-28H2,1-3H3,(H,51,63)(H,52,53,54)(H,55,60,61)/b66-65+;63-62+;57-56+/t43?,47-,49+,57-;;/m0../s1
InChIKeyVMLDFMFMDGGLQY-SQXZZLCKSA-N
MW3039.09 g/mol
LogP24.84
Rot. Bonds53

About CID 165083353

CID 165083353 (PubChem CID 165083353) has the molecular formula C159H154Cl2F3N25O29S and a molecular weight of 3039.09 g/mol.

Molecular Properties

Compound NameCID 165083353
PubChem CID165083353
Molecular FormulaC159H154Cl2F3N25O29S
Molecular Weight3039.09 g/mol
Exact Mass3036.04
IUPAC Name—
SMILESCOc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C)c2F)CC1.COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3(C(=O)Nc4cc(C)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)NCCCC(=O)COc1c(OC)cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1OC
InChIInChI=1S/C57H56ClFN8O10.C53H47ClFN9O10.C49H51FN8O9S/c1-31-15-20-39-42(26-31)62-55(74)57(39)47(37-12-7-13-40(58)48(37)59)49(64-56(57)23-5-4-6-24-56)53(72)61-33-18-16-32(17-19-33)51(70)60-25-9-10-35(68)30-77-50-44(75-2)27-34(28-45(50)76-3)65-66-41-14-8-11-36-38(41)29-67(54(36)73)43-21-22-46(69)63-52(43)71;1-70-41-12-6-10-38(55)46(41)48-36-20-29(54)13-15-33(36)47-28(24-57-48)25-58-53(61-47)59-30-14-16-35(42(21-30)71-2)50(67)56-19-7-8-32(65)27-74-49-43(72-3)22-31(23-44(49)73-4)62-63-39-11-5-9-34-37(39)26-64(52(34)69)40-17-18-45(66)60-51(40)68;1-29-8-4-13-38(43(29)50)67-33-17-19-49(20-18-33,26-30-9-5-14-41(53-30)54-48-52-22-23-68-48)47(63)51-21-7-10-32(59)28-66-44-39(64-2)24-31(25-40(44)65-3)56-57-36-12-6-11-34-35(36)27-58(46(34)62)37-15-16-42(60)55-45(37)61/h7-8,11-20,26-28,43,47,49,64H,4-6,9-10,21-25,29-30H2,1-3H3,(H,60,70)(H,61,72)(H,62,74)(H,63,69,71);5-6,9-16,20-23,25,40H,7-8,17-19,24,26-27H2,1-4H3,(H,56,67)(H,58,59,61)(H,60,66,68);4-6,8-9,11-14,22-25,33,37H,7,10,15-21,26-28H2,1-3H3,(H,51,63)(H,52,53,54)(H,55,60,61)/b66-65+;63-62+;57-56+/t43?,47-,49+,57-;;/m0../s1
InChIKeyVMLDFMFMDGGLQY-SQXZZLCKSA-N
XLogP24.84
TPSA681.08 Ų
H-Bond Donors11
H-Bond Acceptors44
Rotatable Bonds53
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003039.09
LogP ≤ 524.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165083353?
The IUPAC name of CID 165083353 (CID 165083353) is not available.
What is the SMILES notation for CID 165083353?
The canonical SMILES for CID 165083353 is COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C)c2F)CC1.COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCNC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@]3(C(=O)Nc4cc(C)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)NCCCC(=O)COc1c(OC)cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1OC.
What is the InChIKey of CID 165083353?
The InChIKey is VMLDFMFMDGGLQY-SQXZZLCKSA-N. The full InChI is InChI=1S/C57H56ClFN8O10.C53H47ClFN9O10.C49H51FN8O9S/c1-31-15-20-39-42(26-31)62-55(74)57(39)47(37-12-7-13-40(58)48(37)59)49(64-56(57)23-5-4-6-24-56)53(72)61-33-18-16-32(17-19-33)51(70)60-25-9-10-35(68)30-77-50-44(75-2)27-34(28-45(50)76-3)65-66-41-14-8-11-36-38(41)29-67(54(36)73)43-21-22-46(69)63-52(43)71;1-70-41-12-6-10-38(55)46(41)48-36-20-29(54)13-15-33(36)47-28(24-57-48)25-58-53(61-47)59-30-14-16-35(42(21-30)71-2)50(67)56-19-7-8-32(65)27-74-49-43(72-3)22-31(23-44(49)73-4)62-63-39-11-5-9-34-37(39)26-64(52(34)69)40-17-18-45(66)60-51(40)68;1-29-8-4-13-38(43(29)50)67-33-17-19-49(20-18-33,26-30-9-5-14-41(53-30)54-48-52-22-23-68-48)47(63)51-21-7-10-32(59)28-66-44-39(64-2)24-31(25-40(44)65-3)56-57-36-12-6-11-34-35(36)27-58(46(34)62)37-15-16-42(60)55-45(37)61/h7-8,11-20,26-28,43,47,49,64H,4-6,9-10,21-25,29-30H2,1-3H3,(H,60,70)(H,61,72)(H,62,74)(H,63,69,71);5-6,9-16,20-23,25,40H,7-8,17-19,24,26-27H2,1-4H3,(H,56,67)(H,58,59,61)(H,60,66,68);4-6,8-9,11-14,22-25,33,37H,7,10,15-21,26-28H2,1-3H3,(H,51,63)(H,52,53,54)(H,55,60,61)/b66-65+;63-62+;57-56+/t43?,47-,49+,57-;;/m0../s1.
What are the key properties of CID 165083353?
CID 165083353 has a molecular weight of 3039.09 g/mol, XLogP of 24.84, 53 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165083353 is sourced from PubChem (CID 165083353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).