C66H78Cl6N18O12 — CID 163907970
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4,7-dichloro-1H-benzimidazole-2-carboxamide;4,7-dichloro-1H-benzimidazole-2-carboxylic acid;4,7-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 163907970) has the molecular formula C66H78Cl6N18O12 and a molecular weight of 1528.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4,7-dichloro-1H-benzimidazole-2-carboxamide;4,7-dichloro-1H-benzimidazole-2-carboxylic acid;4,7-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide.
| Compound Name | (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4,7-dichloro-1H-benzimidazole-2-carboxamide;4,7-dichloro-1H-benzimidazole-2-carboxylic acid;4,7-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide |
|---|---|
| PubChem CID | 163907970 |
| Molecular Formula | C66H78Cl6N18O12 |
| Molecular Weight | 1528.18 g/mol |
| Exact Mass | 1524.42 |
| IUPAC Name | (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4,7-dichloro-1H-benzimidazole-2-carboxamide;4,7-dichloro-1H-benzimidazole-2-carboxylic acid;4,7-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide |
| SMILES | N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1nc2c(Cl)ccc(Cl)c2[nH]1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC1CC1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1nc2c(Cl)ccc(Cl)c2[nH]1.O=C(O)c1nc2c(Cl)ccc(Cl)c2[nH]1 |
| InChI | InChI=1S/C22H26Cl2N6O4.C22H24Cl2N6O3.C14H24N4O3.C8H4Cl2N2O2/c23-12-5-6-13(24)17-16(12)29-19(30-17)22(34)28-15(8-10-3-4-10)21(33)27-14(18(25)31)9-11-2-1-7-26-20(11)32;23-14-5-6-15(24)18-17(14)29-19(30-18)22(33)28-16(8-11-3-4-11)21(32)27-13(10-25)9-12-2-1-7-26-20(12)31;15-10(6-8-3-4-8)14(21)18-11(12(16)19)7-9-2-1-5-17-13(9)20;9-3-1-2-4(10)6-5(3)11-7(12-6)8(13)14/h5-6,10-11,14-15H,1-4,7-9H2,(H2,25,31)(H,26,32)(H,27,33)(H,28,34)(H,29,30);5-6,11-13,16H,1-4,7-9H2,(H,26,31)(H,27,32)(H,28,33)(H,29,30);8-11H,1-7,15H2,(H2,16,19)(H,17,20)(H,18,21);1-2H,(H,11,12)(H,13,14)/t11-,14-,15-;12-,13-,16-;9-,10-,11-;/m000./s1 |
| InChIKey | QPQDVHCDMPVURK-WMSPUXGISA-N |
| XLogP | 5.92 |
| TPSA | 492.13 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 102 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1528.18 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 16 |