C159H205F5N20O12 — CID 159789147
(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide;(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide;3-(aminomethyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide;(E)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide (PubChem CID 159789147) has the molecular formula C159H205F5N20O12 and a molecular weight of 2683.51 g/mol. Its IUPAC name is (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide;(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide;3-(aminomethyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide;(E)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide.
| Compound Name | (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide;(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide;3-(aminomethyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide;(E)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide |
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| PubChem CID | 159789147 |
| Molecular Formula | C159H205F5N20O12 |
| Molecular Weight | 2683.51 g/mol |
| Exact Mass | 2681.60 |
| IUPAC Name | (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide;(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide;3-(aminomethyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide;(E)-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethyl-5-(methylamino)hex-2-enamide |
| SMILES | C/C(=C\C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCCC1CCCN1C)CC(C)(C)N.CCC(N)(CC)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCCC1CCCN1C.CN1CCCC1CCNC(=O)[C@@H](Cc1ccc(F)c(F)c1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)c1cccc(CN)c1.CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCCC1CCCN1C |
| InChI | InChI=1S/C41H54FN5O3.C40H54FN5O3.C39H45F2N5O3.C39H52FN5O3/c1-41(2,43-3)25-10-15-38(48)46(5)37(29-30-16-20-33(21-17-30)32-12-8-7-9-13-32)40(50)47(6)36(28-31-18-22-34(42)23-19-31)39(49)44-26-24-35-14-11-27-45(35)4;1-6-40(42,7-2)23-10-15-37(47)45(4)36(28-30-16-19-31-12-8-9-13-32(31)26-30)39(49)46(5)35(27-29-17-20-33(41)21-18-29)38(48)43-24-22-34-14-11-25-44(34)3;1-44-19-7-12-32(44)17-18-43-37(47)35(23-27-14-16-33(40)34(41)22-27)45(2)39(49)36(24-26-13-15-29-9-4-5-10-30(29)20-26)46(3)38(48)31-11-6-8-28(21-31)25-42;1-27(26-39(2,3)41)22-36(46)44(5)35(25-29-13-16-30-10-7-8-11-31(30)23-29)38(48)45(6)34(24-28-14-17-32(40)18-15-28)37(47)42-20-19-33-12-9-21-43(33)4/h7-10,12-13,15-23,35-37,43H,11,14,24-29H2,1-6H3,(H,44,49);8-10,12-13,15-21,26,34-36H,6-7,11,14,22-25,27-28,42H2,1-5H3,(H,43,48);4-6,8-11,13-16,20-22,32,35-36H,7,12,17-19,23-25,42H2,1-3H3,(H,43,47);7-8,10-11,13-18,22-23,33-35H,9,12,19-21,24-26,41H2,1-6H3,(H,42,47)/b2*15-10+;;27-22+/t35?,36-,37-;34?,35-,36-;32?,35-,36-;33?,34-,35-/m1111/s1 |
| InChIKey | NIIGCEMMIFWCNU-DDJGNATOSA-N |
| XLogP | 20.98 |
| TPSA | 381.93 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 59 |
| Heavy Atoms | 196 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2683.51 |
| LogP ≤ 5 | 20.98 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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