C116H175Cl8N19O28 — CID 163415786
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride (PubChem CID 163415786) has the molecular formula C116H175Cl8N19O28 and a molecular weight of 2567.40 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride.
| Compound Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride |
|---|---|
| PubChem CID | 163415786 |
| Molecular Formula | C116H175Cl8N19O28 |
| Molecular Weight | 2567.40 g/mol |
| Exact Mass | 2562.04 |
| IUPAC Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,6-dichloro-1H-indole-2-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride |
| SMILES | CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.COC(=O)[C@@H](N)C[C@@H]1CCCNC1=O.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.Cl.Cl.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1 |
| InChI | InChI=1S/C25H32Cl2N4O5.C24H31Cl2N5O4.C21H37N3O6.C16H29N3O4.C12H23NO4.C9H5Cl2NO2.C9H16N2O3.2ClH/c1-25(2,3)12-20(31-22(33)18-11-15-16(27)9-14(26)10-17(15)29-18)23(34)30-19(24(35)36-4)8-13-6-5-7-28-21(13)32;1-24(2,3)11-19(23(35)30-17(20(27)32)7-12-5-4-6-28-21(12)33)31-22(34)18-10-14-15(26)8-13(25)9-16(14)29-18;1-20(2,3)12-15(24-19(28)30-21(4,5)6)17(26)23-14(18(27)29-7)11-13-9-8-10-22-16(13)25;1-16(2,3)9-11(17)14(21)19-12(15(22)23-4)8-10-6-5-7-18-13(10)20;1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4;1-14-9(13)7(10)5-6-3-2-4-11-8(6)12;;/h9-11,13,19-20,29H,5-8,12H2,1-4H3,(H,28,32)(H,30,34)(H,31,33);8-10,12,17,19,29H,4-7,11H2,1-3H3,(H2,27,32)(H,28,33)(H,30,35)(H,31,34);13-15H,8-12H2,1-7H3,(H,22,25)(H,23,26)(H,24,28);10-12H,5-9,17H2,1-4H3,(H,18,20)(H,19,21);8H,7H2,1-6H3,(H,13,16)(H,14,15);1-3,12H,(H,13,14);6-7H,2-5,10H2,1H3,(H,11,12);2*1H/t13-,19-,20-;12-,17-,19-;13-,14-,15-;10-,11-,12-;8-;;6-,7-;;/m00000.0../s1 |
| InChIKey | XXDSRBQYSUEFSK-BMLVLHIESA-N |
| XLogP | 14.51 |
| TPSA | 719.06 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 171 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2567.40 |
| LogP ≤ 5 | 14.51 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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