2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C187H249N33O22S3 — CID 158683975

About 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 158683975) has the molecular formula C187H249N33O22S3 and a molecular weight of 3407.46 g/mol. Its IUPAC name is 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 158683975
• Molecular Formula: C187H249N33O22S3
• Molecular Weight: 3407.46 g/mol
• Exact Mass: 3404.85
• IUPAC Name: 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCN1CCN(CCCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)(C)C.C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCN1CCN(CCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)(C)C.C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1)C(C)(C)C
• InChI: InChI=1S/C64H85N11O8S.C62H83N11O7S.C61H81N11O7S/c1-45(66-37-47-11-13-49(14-12-47)60-46(2)67-44-84-60)57-36-55(76)40-75(57)62(78)61(64(3,4)5)70-59(77)43-82-31-26-74-39-53-35-54(74)38-73(53)25-30-79-29-23-71-19-21-72(22-20-71)24-32-83-58-16-15-52-34-51(58)42-81-28-7-6-27-80-41-48-9-8-10-50(33-48)56-17-18-65-63(68-52)69-56;1-45(64-39-47-12-14-49(15-13-47)58-46(2)65-44-81-58)55-38-53(74)40-73(55)60(76)59(62(3,4)5)68-57(75)43-79-34-30-71-26-22-69(23-27-71)20-9-21-70-24-28-72(29-25-70)31-35-80-56-17-16-52-37-51(56)42-78-33-7-6-32-77-41-48-10-8-11-50(36-48)54-18-19-63-61(66-52)67-54;1-44(63-38-46-11-13-48(14-12-46)57-45(2)64-43-80-57)54-37-52(73)39-72(54)59(75)58(61(3,4)5)67-56(74)42-78-33-29-70-25-21-68(22-26-70)19-20-69-23-27-71(28-24-69)30-34-79-55-16-15-51-36-50(55)41-77-32-7-6-31-76-40-47-9-8-10-49(35-47)53-17-18-62-60(65-51)66-53/h6-18,33-34,44,53-55,57,61,66,76H,1,19-32,35-43H2,2-5H3,(H,70,77)(H,65,68,69);6-8,10-19,36-37,44,53,55,59,64,74H,1,9,20-35,38-43H2,2-5H3,(H,68,75)(H,63,66,67);6-18,35-36,43,52,54,58,63,73H,1,19-34,37-42H2,2-5H3,(H,67,74)(H,62,65,66)/b3*7-6+/t53-,54-,55+,57-,61+;53-,55+,59-;52-,54+,58-/m011/s1
• InChIKey: IFMNHFGPBUJJRY-WZYWZFQOSA-N
• XLogP: 19.59
• TPSA: 555.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 52
• Rotatable Bonds: 61
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3407.46
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 158683975) is 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCN1CCN(CCCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)(C)C.C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCN1CCN(CCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)(C)C.C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1)C(C)(C)C.

What is the InChIKey of 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is IFMNHFGPBUJJRY-WZYWZFQOSA-N. The full InChI is InChI=1S/C64H85N11O8S.C62H83N11O7S.C61H81N11O7S/c1-45(66-37-47-11-13-49(14-12-47)60-46(2)67-44-84-60)57-36-55(76)40-75(57)62(78)61(64(3,4)5)70-59(77)43-82-31-26-74-39-53-35-54(74)38-73(53)25-30-79-29-23-71-19-21-72(22-20-71)24-32-83-58-16-15-52-34-51(58)42-81-28-7-6-27-80-41-48-9-8-10-50(33-48)56-17-18-65-63(68-52)69-56;1-45(64-39-47-12-14-49(15-13-47)58-46(2)65-44-81-58)55-38-53(74)40-73(55)60(76)59(62(3,4)5)68-57(75)43-79-34-30-71-26-22-69(23-27-71)20-9-21-70-24-28-72(29-25-70)31-35-80-56-17-16-52-37-51(56)42-78-33-7-6-32-77-41-48-10-8-11-50(36-48)54-18-19-63-61(66-52)67-54;1-44(63-38-46-11-13-48(14-12-46)57-45(2)64-43-80-57)54-37-52(73)39-72(54)59(75)58(61(3,4)5)67-56(74)42-78-33-29-70-25-21-68(22-26-70)19-20-69-23-27-71(28-24-69)30-34-79-55-16-15-51-36-50(55)41-77-32-7-6-31-76-40-47-9-8-10-49(35-47)53-17-18-62-60(65-51)66-53/h6-18,33-34,44,53-55,57,61,66,76H,1,19-32,35-43H2,2-5H3,(H,70,77)(H,65,68,69);6-8,10-19,36-37,44,53,55,59,64,74H,1,9,20-35,38-43H2,2-5H3,(H,68,75)(H,63,66,67);6-18,35-36,43,52,54,58,63,73H,1,19-34,37-42H2,2-5H3,(H,67,74)(H,62,65,66)/b3*7-6+/t53-,54-,55+,57-,61+;53-,55+,59-;52-,54+,58-/m011/s1.

What are the key properties of 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 3407.46 g/mol, XLogP of 19.59, 61 rotatable bonds, 12 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 158683975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).