C150H204F3N25O33S — CID 159378539
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(4-methylthiophene-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;2,2,2-trifluoroacetic acid (PubChem CID 159378539) has the molecular formula C150H204F3N25O33S and a molecular weight of 2974.48 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(4-methylthiophene-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;2,2,2-trifluoroacetic acid.
| Compound Name | ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(4-methylthiophene-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;2,2,2-trifluoroacetic acid |
|---|---|
| PubChem CID | 159378539 |
| Molecular Formula | C150H204F3N25O33S |
| Molecular Weight | 2974.48 g/mol |
| Exact Mass | 2972.47 |
| IUPAC Name | ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(4-methylthiophene-2-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate;2,2,2-trifluoroacetic acid |
| SMILES | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C=CCN1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)[nH]n1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)cs1.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)oc1C.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ncc(C)[nH]1.O=C(O)C(F)(F)F |
| InChI | InChI=1S/C31H42N4O7.C30H40N4O6S.2C29H40N6O6.C29H41N5O6.C2HF3O2/c1-6-41-28(37)15-13-23(12-14-27(32)36)33-30(39)26(18-22-10-8-7-9-11-22)35-31(40)25(16-19(2)3)34-29(38)24-17-20(4)42-21(24)5;1-5-40-27(36)14-12-22(11-13-26(31)35)32-28(37)24(17-21-9-7-6-8-10-21)33-29(38)23(15-19(2)3)34-30(39)25-16-20(4)18-41-25;1-5-41-25(37)14-12-21(11-13-24(30)36)33-27(38)23(16-20-9-7-6-8-10-20)34-28(39)22(15-18(2)3)35-29(40)26-31-17-19(4)32-26;1-5-41-26(37)14-12-21(11-13-25(30)36)31-27(38)23(17-20-9-7-6-8-10-20)33-28(39)22(15-18(2)3)32-29(40)24-16-19(4)34-35-24;1-4-40-26(36)15-13-21(12-14-25(30)35)32-28(38)24(18-20-9-6-5-7-10-20)34-29(39)23(17-19(2)3)33-27(37)22-11-8-16-31-22;3-2(4,5)1(6)7/h7-11,13,15,17,19,23,25-26H,6,12,14,16,18H2,1-5H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,40);6-10,12,14,16,18-19,22-24H,5,11,13,15,17H2,1-4H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39);6-10,12,14,17-18,21-23H,5,11,13,15-16H2,1-4H3,(H2,30,36)(H,31,32)(H,33,38)(H,34,39)(H,35,40);6-10,12,14,16,18,21-23H,5,11,13,15,17H2,1-4H3,(H2,30,36)(H,31,38)(H,32,40)(H,33,39)(H,34,35);5-11,13,15,19,21-24,31H,4,12,14,16-18H2,1-3H3,(H2,30,35)(H,32,38)(H,33,37)(H,34,39);(H,6,7)/b15-13+;3*14-12+;15-13+;/t23-,25-,26-;22-,23-,24-;2*21-,22-,23-;21-,22-,23-,24-;/m00000./s1 |
| InChIKey | PJXNGBQFMUXLBS-MNUXTVEPSA-N |
| XLogP | 9.63 |
| TPSA | 903.28 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 80 |
| Heavy Atoms | 212 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2974.48 |
| LogP ≤ 5 | 9.63 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|