1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C195H234N42O12 — CID 159924936

About 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159924936) has the molecular formula C195H234N42O12 and a molecular weight of 3358.30 g/mol. Its IUPAC name is 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 159924936
• Molecular Formula: C195H234N42O12
• Molecular Weight: 3358.30 g/mol
• Exact Mass: 3355.90
• IUPAC Name: 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)C1.C=CC(=O)N1CCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)C1.C=CC(=O)N1CCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)CC1.CC#CC(=O)N1CC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)C1.CC#CC(=O)N1CCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)C1.CC#CC(=O)N1CCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)CC1
• InChI: InChI=1S/C34H41N7O2.C33H41N7O2.C33H39N7O2.C32H39N7O2.C32H37N7O2.C31H37N7O2/c1-3-8-33(42)41-17-12-30(13-18-41)40(2)19-16-36-28-21-26-22-29(24-28)38-34-37-15-11-32(39-34)27-9-7-10-31(23-27)43-20-6-4-5-14-35-25-26;1-3-32(41)40-16-11-29(12-17-40)39(2)18-15-35-27-20-25-21-28(23-27)37-33-36-14-10-31(38-33)26-8-7-9-30(22-26)42-19-6-4-5-13-34-24-25;1-3-8-32(41)40-16-12-29(24-40)39(2)17-15-35-27-19-25-20-28(22-27)37-33-36-14-11-31(38-33)26-9-7-10-30(21-26)42-18-6-4-5-13-34-23-25;1-3-31(40)39-15-11-28(23-39)38(2)16-14-34-26-18-24-19-27(21-26)36-32-35-13-10-30(37-32)25-8-7-9-29(20-25)41-17-6-4-5-12-33-22-24;1-3-8-31(40)39-22-28(23-39)38(2)15-14-34-26-17-24-18-27(20-26)36-32-35-13-11-30(37-32)25-9-7-10-29(19-25)41-16-6-4-5-12-33-21-24;1-3-30(39)38-21-27(22-38)37(2)14-13-33-25-16-23-17-26(19-25)35-31-34-12-10-29(36-31)24-8-7-9-28(18-24)40-15-6-4-5-11-32-20-23/h4-5,7,9-11,15,21-24,30,35-36H,6,12-14,16-20,25H2,1-2H3,(H,37,38,39);3-5,7-10,14,20-23,29,34-35H,1,6,11-13,15-19,24H2,2H3,(H,36,37,38);4-5,7,9-11,14,19-22,29,34-35H,6,12-13,15-18,23-24H2,1-2H3,(H,36,37,38);3-5,7-10,13,18-21,28,33-34H,1,6,11-12,14-17,22-23H2,2H3,(H,35,36,37);4-5,7,9-11,13,17-20,28,33-34H,6,12,14-16,21-23H2,1-2H3,(H,35,36,37);3-5,7-10,12,16-19,27,32-33H,1,6,11,13-15,20-22H2,2H3,(H,34,35,36)/b6*5-4-
• InChIKey: NYWUBGBOUHMFCC-IQWBNUJQSA-N
• XLogP: 26.19
• TPSA: 567.90 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 48
• Rotatable Bonds: 33
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3358.30
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 159924936) is 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)C1.C=CC(=O)N1CCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)C1.C=CC(=O)N1CCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)CC1.CC#CC(=O)N1CC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)C1.CC#CC(=O)N1CCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)C1.CC#CC(=O)N1CCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CNC3)CC1.

What is the InChIKey of 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is NYWUBGBOUHMFCC-IQWBNUJQSA-N. The full InChI is InChI=1S/C34H41N7O2.C33H41N7O2.C33H39N7O2.C32H39N7O2.C32H37N7O2.C31H37N7O2/c1-3-8-33(42)41-17-12-30(13-18-41)40(2)19-16-36-28-21-26-22-29(24-28)38-34-37-15-11-32(39-34)27-9-7-10-31(23-27)43-20-6-4-5-14-35-25-26;1-3-32(41)40-16-11-29(12-17-40)39(2)18-15-35-27-20-25-21-28(23-27)37-33-36-14-10-31(38-33)26-8-7-9-30(22-26)42-19-6-4-5-13-34-24-25;1-3-8-32(41)40-16-12-29(24-40)39(2)17-15-35-27-19-25-20-28(22-27)37-33-36-14-11-31(38-33)26-9-7-10-30(21-26)42-18-6-4-5-13-34-23-25;1-3-31(40)39-15-11-28(23-39)38(2)16-14-34-26-18-24-19-27(21-26)36-32-35-13-10-30(37-32)25-8-7-9-29(20-25)41-17-6-4-5-12-33-22-24;1-3-8-31(40)39-22-28(23-39)38(2)15-14-34-26-17-24-18-27(20-26)36-32-35-13-11-30(37-32)25-9-7-10-29(19-25)41-16-6-4-5-12-33-21-24;1-3-30(39)38-21-27(22-38)37(2)14-13-33-25-16-23-17-26(19-25)35-31-34-12-10-29(36-31)24-8-7-9-28(18-24)40-15-6-4-5-11-32-20-23/h4-5,7,9-11,15,21-24,30,35-36H,6,12-14,16-20,25H2,1-2H3,(H,37,38,39);3-5,7-10,14,20-23,29,34-35H,1,6,11-13,15-19,24H2,2H3,(H,36,37,38);4-5,7,9-11,14,19-22,29,34-35H,6,12-13,15-18,23-24H2,1-2H3,(H,36,37,38);3-5,7-10,13,18-21,28,33-34H,1,6,11-12,14-17,22-23H2,2H3,(H,35,36,37);4-5,7,9-11,13,17-20,28,33-34H,6,12,14-16,21-23H2,1-2H3,(H,35,36,37);3-5,7-10,12,16-19,27,32-33H,1,6,11,13-15,20-22H2,2H3,(H,34,35,36)/b6*5-4-.

What are the key properties of 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 3358.30 g/mol, XLogP of 26.19, 33 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]azetidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[4-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159924936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).