C117H182Cl5N19O28 — CID 163679594
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]-7-chloro-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;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-[(7-chloro-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 163679594) has the molecular formula C117H182Cl5N19O28 and a molecular weight of 2480.11 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]-7-chloro-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;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-[(7-chloro-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]-7-chloro-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;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-[(7-chloro-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 | 163679594 |
| Molecular Formula | C117H182Cl5N19O28 |
| Molecular Weight | 2480.11 g/mol |
| Exact Mass | 2476.18 |
| 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]-7-chloro-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methane;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-[(7-chloro-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 | C.CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[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)c1cc2cccc(Cl)c2[nH]1.Cl.Cl.O=C(O)c1cc2cccc(Cl)c2[nH]1 |
| InChI | InChI=1S/C25H33ClN4O5.C24H32ClN5O4.C21H37N3O6.C16H29N3O4.C12H23NO4.C9H6ClNO2.C9H16N2O3.CH4.2ClH/c1-25(2,3)13-19(30-22(32)17-11-14-7-5-9-16(26)20(14)28-17)23(33)29-18(24(34)35-4)12-15-8-6-10-27-21(15)31;1-24(2,3)12-18(30-22(33)17-10-13-6-4-8-15(25)19(13)28-17)23(34)29-16(20(26)31)11-14-7-5-9-27-21(14)32;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;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;1-14-9(13)7(10)5-6-3-2-4-11-8(6)12;;;/h5,7,9,11,15,18-19,28H,6,8,10,12-13H2,1-4H3,(H,27,31)(H,29,33)(H,30,32);4,6,8,10,14,16,18,28H,5,7,9,11-12H2,1-3H3,(H2,26,31)(H,27,32)(H,29,34)(H,30,33);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);1-4,11H,(H,12,13);6-7H,2-5,10H2,1H3,(H,11,12);1H4;2*1H/t15-,18-,19-;14-,16-,18-;13-,14-,15-;10-,11-,12-;8-;;6-,7-;;;/m00000.0.../s1 |
| InChIKey | QAMFNYYWUKJMCK-AWSKKGMMSA-N |
| XLogP | 13.19 |
| TPSA | 719.06 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 169 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2480.11 |
| LogP ≤ 5 | 13.19 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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