C98H137N29O13 — CID 160514315
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-oxadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 160514315) has the molecular formula C98H137N29O13 and a molecular weight of 1929.36 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-oxadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide.
| Compound Name | (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-oxadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 160514315 |
| Molecular Formula | C98H137N29O13 |
| Molecular Weight | 1929.36 g/mol |
| Exact Mass | 1928.10 |
| IUPAC Name | (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-oxadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide |
| SMILES | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nonc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nn1cnnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nn1nnc(-c2ccccc2)n1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nn1nnnc1-c1ccccc1)C1CCCCC1 |
| InChI | InChI=1S/C25H35N7O3.C25H34N6O4.2C24H34N8O3/c1-17(26-2)23(33)28-21(18-10-5-3-6-11-18)25(35)31-15-9-14-20(31)24(34)30-32-16-27-29-22(32)19-12-7-4-8-13-19;1-16(26-2)23(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)24(33)28-22-20(29-35-30-22)17-10-5-3-6-11-17;1-16(25-2)22(33)26-20(17-10-5-3-6-11-17)24(35)31-15-9-14-19(31)23(34)28-32-21(27-29-30-32)18-12-7-4-8-13-18;1-16(25-2)22(33)26-20(17-10-5-3-6-11-17)24(35)31-15-9-14-19(31)23(34)29-32-28-21(27-30-32)18-12-7-4-8-13-18/h4,7-8,12-13,16-18,20-21,26H,3,5-6,9-11,14-15H2,1-2H3,(H,28,33)(H,30,34);3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,30,33);4,7-8,12-13,16-17,19-20,25H,3,5-6,9-11,14-15H2,1-2H3,(H,26,33)(H,28,34);4,7-8,12-13,16-17,19-20,25H,3,5-6,9-11,14-15H2,1-2H3,(H,26,33)(H,29,34)/t17-,20-,21-;16-,19-,21-;2*16-,19-,20-/m0000/s1 |
| InChIKey | QTLGOXQHIDNGIH-ZFNSPZQBSA-N |
| XLogP | 6.17 |
| TPSA | 518.99 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1929.36 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 30 |