3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one

C278H344N54O19 — CID 159251835

About 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one

3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 159251835) has the molecular formula C278H344N54O19 and a molecular weight of 4746.17 g/mol. Its IUPAC name is 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one
• PubChem CID: 159251835
• Molecular Formula: C278H344N54O19
• Molecular Weight: 4746.17 g/mol
• Exact Mass: 4742.76
• IUPAC Name: 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one
• SMILES: CC#CC(=O)NC1CC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.CC#CC(=O)NC1CCC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.CN(C)C/C=C/C(=O)N1CC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.CN(C)C/C=C/C(=O)N1CCC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.CN(C)C/C=C/C(=O)N1CCC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.CN(C)C/C=C/C(=O)N1CCC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.CN(C)C/C=C/C(=O)N1CCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.CN(C)C/C=C/C(=O)NC1CCC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1
• InChI: InChI=1S/C36H45N7O3.2C36H47N7O2.2C35H45N7O2.C34H43N7O2.C34H38N6O3.C32H34N6O3/c1-42(2)18-8-11-34(44)38-29-14-12-27(13-15-29)35(45)39-30-21-26-22-31(24-30)40-36-37-17-16-33(41-36)28-9-7-10-32(23-28)46-20-6-4-5-19-43(3)25-26;2*1-41(2)18-8-11-35(44)43-20-14-28(15-21-43)12-16-37-31-23-29-24-32(26-31)39-36-38-17-13-34(40-36)30-9-7-10-33(25-30)45-22-6-4-5-19-42(3)27-29;1-40(2)17-8-11-34(43)42-19-14-27(26-42)12-15-36-30-21-28-22-31(24-30)38-35-37-16-13-33(39-35)29-9-7-10-32(23-29)44-20-6-4-5-18-41(3)25-28;1-40(2)16-8-11-34(43)42-18-13-27(14-19-42)25-37-30-21-28-22-31(24-30)38-35-36-15-12-33(39-35)29-9-7-10-32(23-29)44-20-6-4-5-17-41(3)26-28;1-39(2)16-8-11-33(42)41-24-26(25-41)12-14-35-29-19-27-20-30(22-29)37-34-36-15-13-32(38-34)28-9-7-10-31(21-28)43-18-6-4-5-17-40(3)23-27;1-3-8-32(41)36-27-13-11-25(12-14-27)33(42)37-28-19-24-20-29(22-28)38-34-35-16-15-31(39-34)26-9-7-10-30(21-26)43-18-6-4-5-17-40(2)23-24;1-3-8-30(39)34-27-17-24(18-27)31(40)35-25-15-22-16-26(20-25)36-32-33-12-11-29(37-32)23-9-7-10-28(19-23)41-14-6-4-5-13-38(2)21-22/h4-5,7-11,16-17,21-24,27,29H,6,12-15,18-20,25H2,1-3H3,(H,38,44)(H,39,45)(H,37,40,41);2*4-5,7-11,13,17,23-26,28,37H,6,12,14-16,18-22,27H2,1-3H3,(H,38,39,40);4-5,7-11,13,16,21-24,27,36H,6,12,14-15,17-20,25-26H2,1-3H3,(H,37,38,39);4-5,7-12,15,21-24,27,37H,6,13-14,16-20,25-26H2,1-3H3,(H,36,38,39);4-5,7-11,13,15,19-22,26,35H,6,12,14,16-18,23-25H2,1-3H3,(H,36,37,38);4-5,7,9-10,15-16,19-22,25,27H,6,11-14,17-18,23H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39);4-5,7,9-12,15-16,19-20,24,27H,6,13-14,17-18,21H2,1-2H3,(H,34,39)(H,35,40)(H,33,36,37)/b6*5-4-,11-8+;2*5-4-
• InChIKey: KVJWQMJIQXJKME-KXMBKKRJSA-N
• XLogP: 42.72
• TPSA: 757.98 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 62
• Rotatable Bonds: 46
• Heavy Atoms: 351
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4746.17
LogP ≤ 5	42.72
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	62

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one?

The IUPAC name of 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one (CID 159251835) is 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one.

What is the SMILES notation for 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one?

The canonical SMILES for 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one is CC#CC(=O)NC1CC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.CC#CC(=O)NC1CCC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.CN(C)C/C=C/C(=O)N1CC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.CN(C)C/C=C/C(=O)N1CCC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.CN(C)C/C=C/C(=O)N1CCC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.CN(C)C/C=C/C(=O)N1CCC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.CN(C)C/C=C/C(=O)N1CCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.CN(C)C/C=C/C(=O)NC1CCC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.

What is the InChIKey of 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one?

The InChIKey is KVJWQMJIQXJKME-KXMBKKRJSA-N. The full InChI is InChI=1S/C36H45N7O3.2C36H47N7O2.2C35H45N7O2.C34H43N7O2.C34H38N6O3.C32H34N6O3/c1-42(2)18-8-11-34(44)38-29-14-12-27(13-15-29)35(45)39-30-21-26-22-31(24-30)40-36-37-17-16-33(41-36)28-9-7-10-32(23-28)46-20-6-4-5-19-43(3)25-26;2*1-41(2)18-8-11-35(44)43-20-14-28(15-21-43)12-16-37-31-23-29-24-32(26-31)39-36-38-17-13-34(40-36)30-9-7-10-33(25-30)45-22-6-4-5-19-42(3)27-29;1-40(2)17-8-11-34(43)42-19-14-27(26-42)12-15-36-30-21-28-22-31(24-30)38-35-37-16-13-33(39-35)29-9-7-10-32(23-29)44-20-6-4-5-18-41(3)25-28;1-40(2)16-8-11-34(43)42-18-13-27(14-19-42)25-37-30-21-28-22-31(24-30)38-35-36-15-12-33(39-35)29-9-7-10-32(23-29)44-20-6-4-5-17-41(3)26-28;1-39(2)16-8-11-33(42)41-24-26(25-41)12-14-35-29-19-27-20-30(22-29)37-34-36-15-13-32(38-34)28-9-7-10-31(21-28)43-18-6-4-5-17-40(3)23-27;1-3-8-32(41)36-27-13-11-25(12-14-27)33(42)37-28-19-24-20-29(22-28)38-34-35-16-15-31(39-34)26-9-7-10-30(21-26)43-18-6-4-5-17-40(2)23-24;1-3-8-30(39)34-27-17-24(18-27)31(40)35-25-15-22-16-26(20-25)36-32-33-12-11-29(37-32)23-9-7-10-28(19-23)41-14-6-4-5-13-38(2)21-22/h4-5,7-11,16-17,21-24,27,29H,6,12-15,18-20,25H2,1-3H3,(H,38,44)(H,39,45)(H,37,40,41);2*4-5,7-11,13,17,23-26,28,37H,6,12,14-16,18-22,27H2,1-3H3,(H,38,39,40);4-5,7-11,13,16,21-24,27,36H,6,12,14-15,17-20,25-26H2,1-3H3,(H,37,38,39);4-5,7-12,15,21-24,27,37H,6,13-14,16-20,25-26H2,1-3H3,(H,36,38,39);4-5,7-11,13,15,19-22,26,35H,6,12,14,16-18,23-25H2,1-3H3,(H,36,37,38);4-5,7,9-10,15-16,19-22,25,27H,6,11-14,17-18,23H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39);4-5,7,9-12,15-16,19-20,24,27H,6,13-14,17-18,21H2,1-2H3,(H,34,39)(H,35,40)(H,33,36,37)/b6*5-4-,11-8+;2*5-4-.

What are the key properties of 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one?

3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 4746.17 g/mol, XLogP of 42.72, 46 rotatable bonds, 19 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclobutane-1-carboxamide;4-(but-2-ynoylamino)-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(16E)-14-methyl-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]cyclohexane-1-carboxamide;(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]azetidin-1-yl]but-2-en-1-one;bis((E)-4-(dimethylamino)-1-[4-[2-[[(16E)-14-methyl-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]piperidin-1-yl]but-2-en-1-one);(E)-4-(dimethylamino)-1-[3-[2-[[(16E)-14-methyl-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]pyrrolidin-1-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[4-[[[(16E)-14-methyl-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]methyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 159251835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).