C142H169ClF3N29O13 — CID 167671822
N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-4-phenylbutanoyl)pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-pyridin-4-ylpyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxamide (PubChem CID 167671822) has the molecular formula C142H169ClF3N29O13 and a molecular weight of 2582.55 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-4-phenylbutanoyl)pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-pyridin-4-ylpyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxamide.
| Compound Name | N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-4-phenylbutanoyl)pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-pyridin-4-ylpyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 167671822 |
| Molecular Formula | C142H169ClF3N29O13 |
| Molecular Weight | 2582.55 g/mol |
| Exact Mass | 2580.31 |
| IUPAC Name | N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-(2-amino-4-phenylbutanoyl)pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-pyridin-4-ylpyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxamide |
| SMILES | Cn1nnc2cc(CNC(=O)C3CC(NC(=O)CCCc4ccccc4)CN3C(=O)C(N)CCc3ccccc3)ccc21.NCc1ccc(CNC(=O)C2CC(c3ccncc3)CN2C(=O)C(N)CCc2ccccc2)cc1.Nc1nccc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc12.Nc1nccc2cc(CNC(=O)C3CC(Cc4cccc(Cl)c4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc12.Nc1nccc2cc(CNC(=O)C3CCCN3C(=O)C(N)CCc3ccccc3)ccc12 |
| InChI | InChI=1S/C33H39N7O3.C31H37ClN6O3.C28H33N5O2.C25H31F3N6O3.C25H29N5O2/c1-39-29-18-16-25(19-28(29)37-38-39)21-35-32(42)30-20-26(36-31(41)14-8-13-23-9-4-2-5-10-23)22-40(30)33(43)27(34)17-15-24-11-6-3-7-12-24;32-24-5-3-4-20(16-24)14-22-17-27(30(40)36-18-21-6-7-25-23(15-21)10-11-35-29(25)34)38(19-22)31(41)26(33)8-9-28(39)37-12-1-2-13-37;29-17-21-6-8-22(9-7-21)18-32-27(34)26-16-24(23-12-14-31-15-13-23)19-33(26)28(35)25(30)11-10-20-4-2-1-3-5-20;26-25(27,28)17-12-20(23(36)32-13-15-3-4-18-16(11-15)7-8-31-22(18)30)34(14-17)24(37)19(29)5-6-21(35)33-9-1-2-10-33;26-21(11-9-17-5-2-1-3-6-17)25(32)30-14-4-7-22(30)24(31)29-16-18-8-10-20-19(15-18)12-13-28-23(20)27/h2-7,9-12,16,18-19,26-27,30H,8,13-15,17,20-22,34H2,1H3,(H,35,42)(H,36,41);3-7,10-11,15-16,22,26-27H,1-2,8-9,12-14,17-19,33H2,(H2,34,35)(H,36,40);1-9,12-15,24-26H,10-11,16-19,29-30H2,(H,32,34);3-4,7-8,11,17,19-20H,1-2,5-6,9-10,12-14,29H2,(H2,30,31)(H,32,36);1-3,5-6,8,10,12-13,15,21-22H,4,7,9,11,14,16,26H2,(H2,27,28)(H,29,31) |
| InChIKey | UFPZJOMZWNZCIO-UHFFFAOYSA-N |
| XLogP | 12.76 |
| TPSA | 633.22 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 188 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2582.55 |
| LogP ≤ 5 | 12.76 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 29 |