C205H219ClF15N21O35 — CID 158536382
ethyl (E,4S)-7-amino-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate;ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-methylphenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate (PubChem CID 158536382) has the molecular formula C205H219ClF15N21O35 and a molecular weight of 3857.54 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate;ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-methylphenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate.
| Compound Name | ethyl (E,4S)-7-amino-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate;ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-methylphenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate |
|---|---|
| PubChem CID | 158536382 |
| Molecular Formula | C205H219ClF15N21O35 |
| Molecular Weight | 3857.54 g/mol |
| Exact Mass | 3854.55 |
| IUPAC Name | ethyl (E,4S)-7-amino-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-7-oxohept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate;ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-4-[[(2R)-2-[2-[5-(2-methylphenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate |
| SMILES | C#CCC(CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O.C#CCC(CC(=O)c1ccc(-c2ccccc2C)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O.C#CC[C@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)CCC(N)=O.C#CC[C@H](CC(=O)c1ccc(-c2ccccc2Cl)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)Cc1ccccc1.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)Cc1ccccc1.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC)CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1 |
| InChI | InChI=1S/C33H34F3N3O5.C31H32F3N3O5.C29H30F3N3O5.C29H33N3O5.C28H30ClN3O5.C28H32F3N3O5.C27H28F3N3O5/c1-2-44-30(41)15-12-24(19-22-16-17-37-31(22)42)38-32(43)23(18-21-8-4-3-5-9-21)20-29(40)28-14-13-27(39-28)25-10-6-7-11-26(25)33(34,35)36;1-2-42-29(40)17-13-22(12-16-28(35)39)36-30(41)21(18-20-8-4-3-5-9-20)19-27(38)26-15-14-25(37-26)23-10-6-7-11-24(23)31(32,33)34;1-3-7-18(28(39)34-20(10-13-26(37)40-4-2)16-19-14-15-33-27(19)38)17-25(36)24-12-11-23(35-24)21-8-5-6-9-22(21)29(30,31)32;1-4-8-20(18-26(33)25-13-12-24(32-25)23-10-7-6-9-19(23)3)29(36)31-22(11-14-27(34)37-5-2)17-21-15-16-30-28(21)35;1-3-7-18(17-25(33)24-12-11-23(32-24)21-8-5-6-9-22(21)29)28(36)31-20(10-13-26(34)37-4-2)16-19-14-15-30-27(19)35;1-3-17(27(38)33-19(9-12-25(36)39-4-2)15-18-13-14-32-26(18)37)16-24(35)23-11-10-22(34-23)20-7-5-6-8-21(20)28(29,30)31;1-3-7-17(26(37)32-18(10-14-24(31)35)11-15-25(36)38-4-2)16-23(34)22-13-12-21(33-22)19-8-5-6-9-20(19)27(28,29)30/h3-15,22-24,39H,2,16-20H2,1H3,(H,37,42)(H,38,43);3-11,13-15,17,21-22,37H,2,12,16,18-19H2,1H3,(H2,35,39)(H,36,41);1,5-6,8-13,18-20,35H,4,7,14-17H2,2H3,(H,33,38)(H,34,39);1,6-7,9-14,20-22,32H,5,8,15-18H2,2-3H3,(H,30,35)(H,31,36);1,5-6,8-13,18-20,32H,4,7,14-17H2,2H3,(H,30,35)(H,31,36);5-12,17-19,34H,3-4,13-16H2,1-2H3,(H,32,37)(H,33,38);1,5-6,8-9,11-13,15,17-18,33H,4,7,10,14,16H2,2H3,(H2,31,35)(H,32,37)/b15-12+;17-13+;13-10+;14-11+;13-10+;12-9+;15-11+/t22-,23+,24+;21-,22+;18?,19-,20+;20?,21-,22+;18-,19+,20-;17-,18+,19-;17-,18+/m0100111/s1 |
| InChIKey | HNZKZQGNFGMQIW-NTPYKEMQSA-N |
| XLogP | 29.53 |
| TPSA | 849.50 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 88 |
| Heavy Atoms | 277 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3857.54 |
| LogP ≤ 5 | 29.53 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 35 |