C78H103Cl9N18O18 — CID 163569175
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4,5-dichloro-1H-pyrrole-2-carboxamide;4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide;4,5-dichloro-1H-pyrrole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride (PubChem CID 163569175) has the molecular formula C78H103Cl9N18O18 and a molecular weight of 1899.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4,5-dichloro-1H-pyrrole-2-carboxamide;4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide;4,5-dichloro-1H-pyrrole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride.
| Compound Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4,5-dichloro-1H-pyrrole-2-carboxamide;4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide;4,5-dichloro-1H-pyrrole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride |
|---|---|
| PubChem CID | 163569175 |
| Molecular Formula | C78H103Cl9N18O18 |
| Molecular Weight | 1899.87 g/mol |
| Exact Mass | 1894.49 |
| IUPAC Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4,5-dichloro-1H-pyrrole-2-carboxamide;4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide;4,5-dichloro-1H-pyrrole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride |
| SMILES | COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc(Cl)c(Cl)[nH]1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc(Cl)c(Cl)[nH]1.O=C(O)c1cc(Cl)c(Cl)[nH]1 |
| InChI | InChI=1S/C20H26Cl2N4O5.C19H25Cl2N5O4.C19H23Cl2N5O3.C15H25N3O4.C5H3Cl2NO2.ClH/c1-31-20(30)15(8-11-3-2-6-23-17(11)27)26-18(28)13(7-10-4-5-10)25-19(29)14-9-12(21)16(22)24-14;20-11-8-14(24-15(11)21)19(30)26-13(6-9-3-4-9)18(29)25-12(16(22)27)7-10-2-1-5-23-17(10)28;20-13-8-15(25-16(13)21)19(29)26-14(6-10-3-4-10)18(28)24-12(9-22)7-11-2-1-5-23-17(11)27;1-22-15(21)12(8-10-3-2-6-17-13(10)19)18-14(20)11(16)7-9-4-5-9;6-2-1-3(5(9)10)8-4(2)7;/h9-11,13,15,24H,2-8H2,1H3,(H,23,27)(H,25,29)(H,26,28);8-10,12-13,24H,1-7H2,(H2,22,27)(H,23,28)(H,25,29)(H,26,30);8,10-12,14,25H,1-7H2,(H,23,27)(H,24,28)(H,26,29);9-12H,2-8,16H2,1H3,(H,17,19)(H,18,20);1,8H,(H,9,10);1H/t11-,13-,15-;10-,12-,13-;11-,12-,14-;10-,11-,12-;;/m0000../s1 |
| InChIKey | DKRRMYDSAADPHK-JEOIHIRTSA-N |
| XLogP | 7.17 |
| TPSA | 566.06 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 123 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1899.87 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 19 |