CID 158971342

C271H309BF18N45O44U — CID 158971342

IUPAC—
SMILESCC(=O)OC[C@@H](N)C(=O)N[C@@H](CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)O.CO.C[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)O.NCCN(CCN)C(=O)C[C@H](NC(=O)[C@H](N)CO)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.[3H][B][3H].[U]
InChIInChI=1S/C58H63F3N8O9.C48H52F3N7O7.C43H44F3N7O5.C32H39F3N8O6.C30H37F3N8O5.C25H31N3O5.C19H16F3N3O.C15H21NO5.CH4O.BH2.U/c1-57(2,3)78-56(76)68-49(38-77-37-40-15-7-4-8-16-40)55(75)67-48(33-52(72)69(29-27-62-35-50(70)41-17-9-5-10-18-41)30-28-63-36-51(71)42-19-11-6-12-20-42)54(74)66-47(31-39-23-25-44(26-24-39)58(59,60)61)53(73)65-45-32-43-21-13-14-22-46(43)64-34-45;1-47(2,3)65-46(64)57-40(28-43(61)58(24-22-52-30-41(59)33-12-6-4-7-13-33)25-23-53-31-42(60)34-14-8-5-9-15-34)45(63)56-39(26-32-18-20-36(21-19-32)48(49,50)51)44(62)55-37-27-35-16-10-11-17-38(35)54-29-37;44-43(45,46)33-17-15-29(16-18-33)23-37(42(58)51-34-24-32-13-7-8-14-36(32)50-26-34)52-41(57)35(47)25-40(56)53(21-19-48-27-38(54)30-9-3-1-4-10-30)22-20-49-28-39(55)31-11-5-2-6-12-31;1-19(44)49-18-24(38)29(46)41-27(16-28(45)43(12-10-36)13-11-37)31(48)42-26(14-20-6-8-22(9-7-20)32(33,34)35)30(47)40-23-15-21-4-2-3-5-25(21)39-17-23;31-30(32,33)20-7-5-18(6-8-20)13-24(28(45)38-21-14-19-3-1-2-4-23(19)37-16-21)40-29(46)25(39-27(44)22(36)17-42)15-26(43)41(11-9-34)12-10-35;1-19(25(32)33)16-24(31)28(14-12-26-17-22(29)20-8-4-2-5-9-20)15-13-27-18-23(30)21-10-6-3-7-11-21;20-19(21,22)14-7-5-12(6-8-14)9-16(23)18(26)25-15-10-13-3-1-2-4-17(13)24-11-15;1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11;1-2;;/h4-26,32,34,47-49,62-63H,27-31,33,35-38H2,1-3H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76);4-21,27,29,39-40,52-53H,22-26,28,30-31H2,1-3H3,(H,55,62)(H,56,63)(H,57,64);1-18,24,26,35,37,48-49H,19-23,25,27-28,47H2,(H,51,58)(H,52,57);2-9,15,17,24,26-27H,10-14,16,18,36-38H2,1H3,(H,40,47)(H,41,46)(H,42,48);1-8,14,16,22,24-25,42H,9-13,15,17,34-36H2,(H,38,45)(H,39,44)(H,40,46);2-11,19,26-27H,12-18H2,1H3,(H,32,33);1-8,10-11,16H,9,23H2,(H,25,26);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);2H,1H3;1H2;/t47-,48-,49+;39-,40-;35-,37-;24-,26+,27+;22-,24+,25+;19-;16-;12-;;;/m00011001.../s1/i;;;;;;;;;1T2;
InChIKeyGLWCEOMGUWYLOT-RDJVGDTESA-N
MW5495.55 g/mol
LogP23.86
Rot. Bonds124

About CID 158971342

CID 158971342 (PubChem CID 158971342) has the molecular formula C271H309BF18N45O44U and a molecular weight of 5495.55 g/mol.

Molecular Properties

Compound NameCID 158971342
PubChem CID158971342
Molecular FormulaC271H309BF18N45O44U
Molecular Weight5495.55 g/mol
Exact Mass5492.38
IUPAC Name—
SMILESCC(=O)OC[C@@H](N)C(=O)N[C@@H](CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)O.CO.C[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)O.NCCN(CCN)C(=O)C[C@H](NC(=O)[C@H](N)CO)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.[3H][B][3H].[U]
InChIInChI=1S/C58H63F3N8O9.C48H52F3N7O7.C43H44F3N7O5.C32H39F3N8O6.C30H37F3N8O5.C25H31N3O5.C19H16F3N3O.C15H21NO5.CH4O.BH2.U/c1-57(2,3)78-56(76)68-49(38-77-37-40-15-7-4-8-16-40)55(75)67-48(33-52(72)69(29-27-62-35-50(70)41-17-9-5-10-18-41)30-28-63-36-51(71)42-19-11-6-12-20-42)54(74)66-47(31-39-23-25-44(26-24-39)58(59,60)61)53(73)65-45-32-43-21-13-14-22-46(43)64-34-45;1-47(2,3)65-46(64)57-40(28-43(61)58(24-22-52-30-41(59)33-12-6-4-7-13-33)25-23-53-31-42(60)34-14-8-5-9-15-34)45(63)56-39(26-32-18-20-36(21-19-32)48(49,50)51)44(62)55-37-27-35-16-10-11-17-38(35)54-29-37;44-43(45,46)33-17-15-29(16-18-33)23-37(42(58)51-34-24-32-13-7-8-14-36(32)50-26-34)52-41(57)35(47)25-40(56)53(21-19-48-27-38(54)30-9-3-1-4-10-30)22-20-49-28-39(55)31-11-5-2-6-12-31;1-19(44)49-18-24(38)29(46)41-27(16-28(45)43(12-10-36)13-11-37)31(48)42-26(14-20-6-8-22(9-7-20)32(33,34)35)30(47)40-23-15-21-4-2-3-5-25(21)39-17-23;31-30(32,33)20-7-5-18(6-8-20)13-24(28(45)38-21-14-19-3-1-2-4-23(19)37-16-21)40-29(46)25(39-27(44)22(36)17-42)15-26(43)41(11-9-34)12-10-35;1-19(25(32)33)16-24(31)28(14-12-26-17-22(29)20-8-4-2-5-9-20)15-13-27-18-23(30)21-10-6-3-7-11-21;20-19(21,22)14-7-5-12(6-8-14)9-16(23)18(26)25-15-10-13-3-1-2-4-17(13)24-11-15;1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11;1-2;;/h4-26,32,34,47-49,62-63H,27-31,33,35-38H2,1-3H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76);4-21,27,29,39-40,52-53H,22-26,28,30-31H2,1-3H3,(H,55,62)(H,56,63)(H,57,64);1-18,24,26,35,37,48-49H,19-23,25,27-28,47H2,(H,51,58)(H,52,57);2-9,15,17,24,26-27H,10-14,16,18,36-38H2,1H3,(H,40,47)(H,41,46)(H,42,48);1-8,14,16,22,24-25,42H,9-13,15,17,34-36H2,(H,38,45)(H,39,44)(H,40,46);2-11,19,26-27H,12-18H2,1H3,(H,32,33);1-8,10-11,16H,9,23H2,(H,25,26);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);2H,1H3;1H2;/t47-,48-,49+;39-,40-;35-,37-;24-,26+,27+;22-,24+,25+;19-;16-;12-;;;/m00011001.../s1/i;;;;;;;;;1T2;
InChIKeyGLWCEOMGUWYLOT-RDJVGDTESA-N
XLogP23.86
TPSA1322.37 Ų
H-Bond Donors37
H-Bond Acceptors64
Rotatable Bonds124
Heavy Atoms380
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005495.55
LogP ≤ 523.86
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1064

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Frequently Asked Questions

What is the IUPAC name of CID 158971342?
The IUPAC name of CID 158971342 (CID 158971342) is not available.
What is the SMILES notation for CID 158971342?
The canonical SMILES for CID 158971342 is CC(=O)OC[C@@H](N)C(=O)N[C@@H](CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)O.CO.C[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)O.NCCN(CCN)C(=O)C[C@H](NC(=O)[C@H](N)CO)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.N[C@@H](CC(=O)N(CCNCC(=O)c1ccccc1)CCNCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.[3H][B][3H].[U].
What is the InChIKey of CID 158971342?
The InChIKey is GLWCEOMGUWYLOT-RDJVGDTESA-N. The full InChI is InChI=1S/C58H63F3N8O9.C48H52F3N7O7.C43H44F3N7O5.C32H39F3N8O6.C30H37F3N8O5.C25H31N3O5.C19H16F3N3O.C15H21NO5.CH4O.BH2.U/c1-57(2,3)78-56(76)68-49(38-77-37-40-15-7-4-8-16-40)55(75)67-48(33-52(72)69(29-27-62-35-50(70)41-17-9-5-10-18-41)30-28-63-36-51(71)42-19-11-6-12-20-42)54(74)66-47(31-39-23-25-44(26-24-39)58(59,60)61)53(73)65-45-32-43-21-13-14-22-46(43)64-34-45;1-47(2,3)65-46(64)57-40(28-43(61)58(24-22-52-30-41(59)33-12-6-4-7-13-33)25-23-53-31-42(60)34-14-8-5-9-15-34)45(63)56-39(26-32-18-20-36(21-19-32)48(49,50)51)44(62)55-37-27-35-16-10-11-17-38(35)54-29-37;44-43(45,46)33-17-15-29(16-18-33)23-37(42(58)51-34-24-32-13-7-8-14-36(32)50-26-34)52-41(57)35(47)25-40(56)53(21-19-48-27-38(54)30-9-3-1-4-10-30)22-20-49-28-39(55)31-11-5-2-6-12-31;1-19(44)49-18-24(38)29(46)41-27(16-28(45)43(12-10-36)13-11-37)31(48)42-26(14-20-6-8-22(9-7-20)32(33,34)35)30(47)40-23-15-21-4-2-3-5-25(21)39-17-23;31-30(32,33)20-7-5-18(6-8-20)13-24(28(45)38-21-14-19-3-1-2-4-23(19)37-16-21)40-29(46)25(39-27(44)22(36)17-42)15-26(43)41(11-9-34)12-10-35;1-19(25(32)33)16-24(31)28(14-12-26-17-22(29)20-8-4-2-5-9-20)15-13-27-18-23(30)21-10-6-3-7-11-21;20-19(21,22)14-7-5-12(6-8-14)9-16(23)18(26)25-15-10-13-3-1-2-4-17(13)24-11-15;1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11;1-2;;/h4-26,32,34,47-49,62-63H,27-31,33,35-38H2,1-3H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76);4-21,27,29,39-40,52-53H,22-26,28,30-31H2,1-3H3,(H,55,62)(H,56,63)(H,57,64);1-18,24,26,35,37,48-49H,19-23,25,27-28,47H2,(H,51,58)(H,52,57);2-9,15,17,24,26-27H,10-14,16,18,36-38H2,1H3,(H,40,47)(H,41,46)(H,42,48);1-8,14,16,22,24-25,42H,9-13,15,17,34-36H2,(H,38,45)(H,39,44)(H,40,46);2-11,19,26-27H,12-18H2,1H3,(H,32,33);1-8,10-11,16H,9,23H2,(H,25,26);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);2H,1H3;1H2;/t47-,48-,49+;39-,40-;35-,37-;24-,26+,27+;22-,24+,25+;19-;16-;12-;;;/m00011001.../s1/i;;;;;;;;;1T2;.
What are the key properties of CID 158971342?
CID 158971342 has a molecular weight of 5495.55 g/mol, XLogP of 23.86, 124 rotatable bonds, 37 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158971342 is sourced from PubChem (CID 158971342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).