N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one

C255H305N51O16 — CID 160625791

About N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one

N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 160625791) has the molecular formula C255H305N51O16 and a molecular weight of 4340.59 g/mol. Its IUPAC name is N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 160625791
• Molecular Formula: C255H305N51O16
• Molecular Weight: 4340.59 g/mol
• Exact Mass: 4337.46
• IUPAC Name: N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)CC1CCN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.C=CC(=O)N1CC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)N1CCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)N1CCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.C=CC(=O)N1CCCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)NC1CCCN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)NC1CCN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)NC1CN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1
• InChI: InChI=1S/C34H42N6O2.C33H41N7O2.C32H39N7O2.2C32H38N6O2.C31H37N7O2.C31H36N6O2.C30H34N6O2/c1-3-31(41)22-26-11-16-40(17-12-26)18-14-35-29-20-27-21-30(24-29)37-34-36-13-10-33(38-34)28-8-7-9-32(23-28)42-19-6-4-5-15-39(2)25-27;1-3-32(41)36-27-10-8-16-40(24-27)17-14-34-28-19-25-20-29(22-28)37-33-35-13-12-31(38-33)26-9-7-11-30(21-26)42-18-6-4-5-15-39(2)23-25;1-3-31(40)35-26-11-15-39(23-26)16-13-33-27-18-24-19-28(21-27)36-32-34-12-10-30(37-32)25-8-7-9-29(20-25)41-17-6-4-5-14-38(2)22-24;1-3-31(39)38-15-8-9-24(23-38)21-34-27-17-25-18-28(20-27)35-32-33-13-12-30(36-32)26-10-7-11-29(19-26)40-16-6-4-5-14-37(2)22-25;1-3-31(39)38-15-11-24(12-16-38)22-34-27-18-25-19-28(21-27)35-32-33-13-10-30(36-32)26-8-7-9-29(20-26)40-17-6-4-5-14-37(2)23-25;1-3-30(39)34-27-21-38(22-27)14-12-32-25-16-23-17-26(19-25)35-31-33-11-10-29(36-31)24-8-7-9-28(18-24)40-15-6-4-5-13-37(2)20-23;1-3-30(38)37-14-11-23(22-37)20-33-26-16-24-17-27(19-26)34-31-32-12-10-29(35-31)25-8-7-9-28(18-25)39-15-6-4-5-13-36(2)21-24;1-3-29(37)36-20-23(21-36)18-32-25-14-22-15-26(17-25)33-30-31-11-10-28(34-30)24-8-7-9-27(16-24)38-13-6-4-5-12-35(2)19-22/h3-5,7-10,13,20-21,23-24,26,35H,1,6,11-12,14-19,22,25H2,2H3,(H,36,37,38);3-5,7,9,11-13,19-22,27,34H,1,6,8,10,14-18,23-24H2,2H3,(H,36,41)(H,35,37,38);3-5,7-10,12,18-21,26,33H,1,6,11,13-17,22-23H2,2H3,(H,35,40)(H,34,36,37);3-5,7,10-13,17-20,24,34H,1,6,8-9,14-16,21-23H2,2H3,(H,33,35,36);3-5,7-10,13,18-21,24,34H,1,6,11-12,14-17,22-23H2,2H3,(H,33,35,36);3-5,7-11,16-19,27,32H,1,6,12-15,20-22H2,2H3,(H,34,39)(H,33,35,36);3-5,7-10,12,16-19,23,33H,1,6,11,13-15,20-22H2,2H3,(H,32,34,35);3-5,7-11,14-17,23,32H,1,6,12-13,18-21H2,2H3,(H,31,33,34)/b8*5-4-
• InChIKey: RHGYBCYZVHYWIQ-BEPHOBMPSA-N
• XLogP: 40.07
• TPSA: 697.05 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 60
• Rotatable Bonds: 41
• Heavy Atoms: 322
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4340.59
LogP ≤ 5	40.07
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one (CID 160625791) is N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)CC1CCN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.C=CC(=O)N1CC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)N1CCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)N1CCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.C=CC(=O)N1CCCC(CNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)NC1CCCN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)NC1CCN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)NC1CN(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.

What is the InChIKey of N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is RHGYBCYZVHYWIQ-BEPHOBMPSA-N. The full InChI is InChI=1S/C34H42N6O2.C33H41N7O2.C32H39N7O2.2C32H38N6O2.C31H37N7O2.C31H36N6O2.C30H34N6O2/c1-3-31(41)22-26-11-16-40(17-12-26)18-14-35-29-20-27-21-30(24-29)37-34-36-13-10-33(38-34)28-8-7-9-32(23-28)42-19-6-4-5-15-39(2)25-27;1-3-32(41)36-27-10-8-16-40(24-27)17-14-34-28-19-25-20-29(22-28)37-33-35-13-12-31(38-33)26-9-7-11-30(21-26)42-18-6-4-5-15-39(2)23-25;1-3-31(40)35-26-11-15-39(23-26)16-13-33-27-18-24-19-28(21-27)36-32-34-12-10-30(37-32)25-8-7-9-29(20-25)41-17-6-4-5-14-38(2)22-24;1-3-31(39)38-15-8-9-24(23-38)21-34-27-17-25-18-28(20-27)35-32-33-13-12-30(36-32)26-10-7-11-29(19-26)40-16-6-4-5-14-37(2)22-25;1-3-31(39)38-15-11-24(12-16-38)22-34-27-18-25-19-28(21-27)35-32-33-13-10-30(36-32)26-8-7-9-29(20-26)40-17-6-4-5-14-37(2)23-25;1-3-30(39)34-27-21-38(22-27)14-12-32-25-16-23-17-26(19-25)35-31-33-11-10-29(36-31)24-8-7-9-28(18-24)40-15-6-4-5-13-37(2)20-23;1-3-30(38)37-14-11-23(22-37)20-33-26-16-24-17-27(19-26)34-31-32-12-10-29(35-31)25-8-7-9-28(18-25)39-15-6-4-5-13-36(2)21-24;1-3-29(37)36-20-23(21-36)18-32-25-14-22-15-26(17-25)33-30-31-11-10-28(34-30)24-8-7-9-27(16-24)38-13-6-4-5-12-35(2)19-22/h3-5,7-10,13,20-21,23-24,26,35H,1,6,11-12,14-19,22,25H2,2H3,(H,36,37,38);3-5,7,9,11-13,19-22,27,34H,1,6,8,10,14-18,23-24H2,2H3,(H,36,41)(H,35,37,38);3-5,7-10,12,18-21,26,33H,1,6,11,13-17,22-23H2,2H3,(H,35,40)(H,34,36,37);3-5,7,10-13,17-20,24,34H,1,6,8-9,14-16,21-23H2,2H3,(H,33,35,36);3-5,7-10,13,18-21,24,34H,1,6,11-12,14-17,22-23H2,2H3,(H,33,35,36);3-5,7-11,16-19,27,32H,1,6,12-15,20-22H2,2H3,(H,34,39)(H,33,35,36);3-5,7-10,12,16-19,23,33H,1,6,11,13-15,20-22H2,2H3,(H,32,34,35);3-5,7-11,14-17,23,32H,1,6,12-13,18-21H2,2H3,(H,31,33,34)/b8*5-4-.

What are the key properties of N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one?

N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 4340.59 g/mol, XLogP of 40.07, 41 rotatable bonds, 19 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[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-3-yl]prop-2-enamide;1-[1-[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-4-yl]but-3-en-2-one;N-[1-[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-3-yl]prop-2-enamide;N-[1-[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-3-yl]prop-2-enamide;1-[3-[[[(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]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[(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]prop-2-en-1-one;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]prop-2-en-1-one;1-[3-[[[(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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160625791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).