C160H221Br5F9N23O34 — CID 161470248
tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propan-2-ylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propylamino]acetate;tert-butyl 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;tert-butyl 2-[methyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;[(2S)-4-methyl-1-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-1-oxopentan-2-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 161470248) has the molecular formula C160H221Br5F9N23O34 and a molecular weight of 3581.16 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propan-2-ylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propylamino]acetate;tert-butyl 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;tert-butyl 2-[methyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;[(2S)-4-methyl-1-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-1-oxopentan-2-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-[4-(trifluoromethyl)phenyl]carbamate.
| Compound Name | tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propan-2-ylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propylamino]acetate;tert-butyl 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;tert-butyl 2-[methyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;[(2S)-4-methyl-1-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-1-oxopentan-2-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-[4-(trifluoromethyl)phenyl]carbamate |
|---|---|
| PubChem CID | 161470248 |
| Molecular Formula | C160H221Br5F9N23O34 |
| Molecular Weight | 3581.16 g/mol |
| Exact Mass | 3574.20 |
| IUPAC Name | tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propan-2-ylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propylamino]acetate;tert-butyl 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;tert-butyl 2-[methyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;[(2S)-4-methyl-1-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-1-oxopentan-2-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-[4-(trifluoromethyl)phenyl]carbamate |
| SMILES | CC(C)C[C@H](OC(=O)Nc1ccc(Br)cc1)C(=O)CCc1ncn[nH]1.CC(C)C[C@H](OC(=O)Nc1ccc(Br)cc1)C(=O)N(C)Cc1ncn[nH]1.CC(C)C[C@H](OC(=O)Nc1ccc(Br)cc1)C(=O)N(CC(=O)OC(C)(C)C)C(C)C.CC(C)C[C@H](OC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)CCc1ncn[nH]1.CC(C)C[C@H](OC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N(C)CC(=O)OC(C)(C)C.CCCN(CC(=O)OC(C)(C)C)C(=O)[C@H](CC(C)C)OC(=O)Nc1ccc(Br)cc1.CCN(CC(=O)OC(C)(C)C)C(=O)[C@H](CC(C)C)OC(=O)Nc1ccc(Br)cc1.CCN(CC(=O)OC(C)(C)C)C(=O)[C@H](CC(C)C)OC(=O)Nc1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/2C22H33BrN2O5.C22H31F3N2O5.C21H31BrN2O5.C21H29F3N2O5.C18H21F3N4O3.C17H22BrN5O3.C17H21BrN4O3/c1-14(2)12-18(29-21(28)24-17-10-8-16(23)9-11-17)20(27)25(15(3)4)13-19(26)30-22(5,6)7;1-7-12-25(14-19(26)30-22(4,5)6)20(27)18(13-15(2)3)29-21(28)24-17-10-8-16(23)9-11-17;1-7-27(13-18(28)32-21(4,5)6)19(29)17(12-14(2)3)31-20(30)26-16-10-8-15(9-11-16)22(23,24)25;1-7-24(13-18(25)29-21(4,5)6)19(26)17(12-14(2)3)28-20(27)23-16-10-8-15(22)9-11-16;1-13(2)11-16(18(28)26(6)12-17(27)31-20(3,4)5)30-19(29)25-15-9-7-14(8-10-15)21(22,23)24;1-11(2)9-15(14(26)7-8-16-22-10-23-25-16)28-17(27)24-13-5-3-12(4-6-13)18(19,20)21;1-11(2)8-14(16(24)23(3)9-15-19-10-20-22-15)26-17(25)21-13-6-4-12(18)5-7-13;1-11(2)9-15(14(23)7-8-16-19-10-20-22-16)25-17(24)21-13-5-3-12(18)4-6-13/h8-11,14-15,18H,12-13H2,1-7H3,(H,24,28);8-11,15,18H,7,12-14H2,1-6H3,(H,24,28);8-11,14,17H,7,12-13H2,1-6H3,(H,26,30);8-11,14,17H,7,12-13H2,1-6H3,(H,23,27);7-10,13,16H,11-12H2,1-6H3,(H,25,29);3-6,10-11,15H,7-9H2,1-2H3,(H,24,27)(H,22,23,25);4-7,10-11,14H,8-9H2,1-3H3,(H,21,25)(H,19,20,22);3-6,10-11,15H,7-9H2,1-2H3,(H,21,24)(H,19,20,22)/t2*18-;2*17-;16-;15-;14-;15-/m00000000/s1 |
| InChIKey | WCZFJOYWSXXAGY-QRLCOPAGSA-N |
| XLogP | 34.82 |
| TPSA | 718.85 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 231 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3581.16 |
| LogP ≤ 5 | 34.82 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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