4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide

C162H150N30O16 — CID 158141346

IUPAC4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)C(=O)NC/C=C\CCOc2cccc(c2)-c2ccnc(n2)N3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)C(=O)NCC/C=C/COc2cccc(c2)-c2ccnc(n2)N3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCCC/C=C/CN3)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)C/C=C\C3)cc1
InChIInChI=1S/C33H32N6O3.C33H32N6O2.2C32H28N6O4.C32H30N6O3/c1-3-31(40)35-26-12-10-24(11-13-26)32(41)36-27-18-23-19-28(21-27)37-33-34-15-14-30(38-33)25-8-7-9-29(20-25)42-17-6-4-5-16-39(2)22-23;1-39(2)18-6-11-31(40)35-27-14-12-25(13-15-27)32(41)36-28-20-24-8-4-3-7-23-9-5-10-26(19-23)30-16-17-34-33(38-30)37-29(21-24)22-28;2*1-2-29(39)35-24-11-9-21(10-12-24)31(41)36-25-17-23-18-26(20-25)37-32-34-15-13-28(38-32)22-7-6-8-27(19-22)42-16-5-3-4-14-33-30(23)40;1-2-30(39)35-24-12-10-22(11-13-24)31(40)36-26-19-25-20-27(21-26)37-32-34-16-14-29(38-32)23-8-7-9-28(18-23)41-17-6-4-3-5-15-33-25/h3-5,7-15,18-21H,1,6,16-17,22H2,2H3,(H,35,40)(H,36,41)(H,34,37,38);3-6,9-17,19-22H,7-8,18H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38);2-3,5-13,15,17-20H,1,4,14,16H2,(H,33,40)(H,35,39)(H,36,41)(H,34,37,38);2-4,6-13,15,17-20H,1,5,14,16H2,(H,33,40)(H,35,39)(H,36,41)(H,34,37,38);2-3,5,7-14,16,18-21,33H,1,4,6,15,17H2,(H,35,39)(H,36,40)(H,34,37,38)/b5-4-;4-3-,11-6+;5-3+;4-3-;5-3+
InChIKeyFTZBZIYLVHQVEX-GDHWSNMTSA-N
MW2773.18 g/mol
LogP28.95
Rot. Bonds22

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide (PubChem CID 158141346) has the molecular formula C162H150N30O16 and a molecular weight of 2773.18 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
PubChem CID158141346
Molecular FormulaC162H150N30O16
Molecular Weight2773.18 g/mol
Exact Mass2771.18
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)C(=O)NC/C=C\CCOc2cccc(c2)-c2ccnc(n2)N3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)C(=O)NCC/C=C/COc2cccc(c2)-c2ccnc(n2)N3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCCC/C=C/CN3)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)C/C=C\C3)cc1
InChIInChI=1S/C33H32N6O3.C33H32N6O2.2C32H28N6O4.C32H30N6O3/c1-3-31(40)35-26-12-10-24(11-13-26)32(41)36-27-18-23-19-28(21-27)37-33-34-15-14-30(38-33)25-8-7-9-29(20-25)42-17-6-4-5-16-39(2)22-23;1-39(2)18-6-11-31(40)35-27-14-12-25(13-15-27)32(41)36-28-20-24-8-4-3-7-23-9-5-10-26(19-23)30-16-17-34-33(38-30)37-29(21-24)22-28;2*1-2-29(39)35-24-11-9-21(10-12-24)31(41)36-25-17-23-18-26(20-25)37-32-34-15-13-28(38-32)22-7-6-8-27(19-22)42-16-5-3-4-14-33-30(23)40;1-2-30(39)35-24-12-10-22(11-13-24)31(40)36-26-19-25-20-27(21-26)37-32-34-16-14-29(38-32)23-8-7-9-28(18-23)41-17-6-4-3-5-15-33-25/h3-5,7-15,18-21H,1,6,16-17,22H2,2H3,(H,35,40)(H,36,41)(H,34,37,38);3-6,9-17,19-22H,7-8,18H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38);2-3,5-13,15,17-20H,1,4,14,16H2,(H,33,40)(H,35,39)(H,36,41)(H,34,37,38);2-4,6-13,15,17-20H,1,5,14,16H2,(H,33,40)(H,35,39)(H,36,41)(H,34,37,38);2-3,5,7-14,16,18-21,33H,1,4,6,15,17H2,(H,35,39)(H,36,40)(H,34,37,38)/b5-4-;4-3-,11-6+;5-3+;4-3-;5-3+
InChIKeyFTZBZIYLVHQVEX-GDHWSNMTSA-N
XLogP28.95
TPSA593.68 Ų
H-Bond Donors18
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002773.18
LogP ≤ 528.95
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide (CID 158141346) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)C(=O)NC/C=C\CCOc2cccc(c2)-c2ccnc(n2)N3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)C(=O)NCC/C=C/COc2cccc(c2)-c2ccnc(n2)N3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCCC/C=C/CN3)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)C/C=C\C3)cc1.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is FTZBZIYLVHQVEX-GDHWSNMTSA-N. The full InChI is InChI=1S/C33H32N6O3.C33H32N6O2.2C32H28N6O4.C32H30N6O3/c1-3-31(40)35-26-12-10-24(11-13-26)32(41)36-27-18-23-19-28(21-27)37-33-34-15-14-30(38-33)25-8-7-9-29(20-25)42-17-6-4-5-16-39(2)22-23;1-39(2)18-6-11-31(40)35-27-14-12-25(13-15-27)32(41)36-28-20-24-8-4-3-7-23-9-5-10-26(19-23)30-16-17-34-33(38-30)37-29(21-24)22-28;2*1-2-29(39)35-24-11-9-21(10-12-24)31(41)36-25-17-23-18-26(20-25)37-32-34-15-13-28(38-32)22-7-6-8-27(19-22)42-16-5-3-4-14-33-30(23)40;1-2-30(39)35-24-12-10-22(11-13-24)31(40)36-26-19-25-20-27(21-26)37-32-34-16-14-29(38-32)23-8-7-9-28(18-23)41-17-6-4-3-5-15-33-25/h3-5,7-15,18-21H,1,6,16-17,22H2,2H3,(H,35,40)(H,36,41)(H,34,37,38);3-6,9-17,19-22H,7-8,18H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38);2-3,5-13,15,17-20H,1,4,14,16H2,(H,33,40)(H,35,39)(H,36,41)(H,34,37,38);2-4,6-13,15,17-20H,1,5,14,16H2,(H,33,40)(H,35,39)(H,36,41)(H,34,37,38);2-3,5,7-14,16,18-21,33H,1,4,6,15,17H2,(H,35,39)(H,36,40)(H,34,37,38)/b5-4-;4-3-,11-6+;5-3+;4-3-;5-3+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 2773.18 g/mol, XLogP of 28.95, 22 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(14E)-5,7,23-triazatetracyclo[15.3.1.12,6.18,12]tricosa-1(20),2(23),3,5,8,10,12(22),14,17(21),18-decaen-10-yl]benzamide;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]-4-(prop-2-enoylamino)benzamide;N-[(15E)-20-oxa-5,7,13,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),15,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(16E)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide;N-[(17Z)-13-oxo-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),17,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 158141346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).