C178H208Br2Cl2N22O23 — CID 158986441
(4R)-1-(3-aminoadamantane-1-carbonyl)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-[3-(methylcarbamoyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide;(4R)-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 158986441) has the molecular formula C178H208Br2Cl2N22O23 and a molecular weight of 3254.47 g/mol. Its IUPAC name is (4R)-1-(3-aminoadamantane-1-carbonyl)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-[3-(methylcarbamoyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide;(4R)-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide.
| Compound Name | (4R)-1-(3-aminoadamantane-1-carbonyl)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-[3-(methylcarbamoyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide;(4R)-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide |
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| PubChem CID | 158986441 |
| Molecular Formula | C178H208Br2Cl2N22O23 |
| Molecular Weight | 3254.47 g/mol |
| Exact Mass | 3249.35 |
| IUPAC Name | (4R)-1-(3-aminoadamantane-1-carbonyl)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-[3-(methylcarbamoyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide;(4R)-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide |
| SMILES | CN(Cc1ccccc1Br)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)C12CC3CC(CC1C3)C2.CN(Cc1ccccc1Br)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)C12CCC(CC1)CC2=O.CN(Cc1ccccc1Cl)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)C12CC3CC(CC(N)(C3)C1)C2.CNC(=O)C12CC3CC(C1)CC(C(=O)N1C[C@H](O)CC1C(=O)NC(Cc1c[nH]c4ccccc14)C(=O)N(C)Cc1ccccc1Cl)(C3)C2.COc1ccccc1N1CCN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2C[C@@H](O)CN2C(=O)C23CC4CC(CC2C4)C3)CC1 |
| InChI | InChI=1S/C39H46N4O5.C37H44ClN5O5.C35H42ClN5O4.C34H39BrN4O4.C33H37BrN4O5/c1-48-35-9-5-4-8-33(35)41-12-14-42(15-13-41)37(46)32(20-25-10-11-28-6-2-3-7-29(28)17-25)40-36(45)34-21-31(44)24-43(34)38(47)39-22-26-16-27(23-39)19-30(39)18-26;1-39-34(47)36-14-22-11-23(15-36)17-37(16-22,21-36)35(48)43-20-26(44)13-31(43)32(45)41-30(12-25-18-40-29-10-6-4-8-27(25)29)33(46)42(2)19-24-7-3-5-9-28(24)38;1-40(18-23-6-2-4-8-27(23)36)32(44)29(11-24-17-38-28-9-5-3-7-26(24)28)39-31(43)30-12-25(42)19-41(30)33(45)34-13-21-10-22(14-34)16-35(37,15-21)20-34;1-38(18-22-6-2-4-8-27(22)35)32(42)29(13-23-17-36-28-9-5-3-7-26(23)28)37-31(41)30-14-25(40)19-39(30)33(43)34-15-20-10-21(16-34)12-24(34)11-20;1-37(18-21-6-2-4-8-25(21)34)31(42)27(15-22-17-35-26-9-5-3-7-24(22)26)36-30(41)28-16-23(39)19-38(28)32(43)33-12-10-20(11-13-33)14-29(33)40/h2-11,17,26-27,30-32,34,44H,12-16,18-24H2,1H3,(H,40,45);3-10,18,22-23,26,30-31,40,44H,11-17,19-21H2,1-2H3,(H,39,47)(H,41,45);2-9,17,21-22,25,29-30,38,42H,10-16,18-20,37H2,1H3,(H,39,43);2-9,17,20-21,24-25,29-30,36,40H,10-16,18-19H2,1H3,(H,37,41);2-9,17,20,23,27-28,35,39H,10-16,18-19H2,1H3,(H,36,41)/t26?,27?,30?,31-,32?,34?,39?;22?,23?,26-,30?,31?,36?,37?;21?,22?,25-,29?,30?,34?,35?;20?,21?,24?,25-,29?,30?,34?;20?,23-,27?,28?,33?/m11111/s1 |
| InChIKey | JPPXWUWTLXTNFS-WGMBCKCOSA-N |
| XLogP | 19.71 |
| TPSA | 597.57 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 227 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3254.47 |
| LogP ≤ 5 | 19.71 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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