C177H263N15O30 — CID 158722894
(2S)-2-[[4-[(2S)-1-[(2S)-1-decanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-octadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-octanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 158722894) has the molecular formula C177H263N15O30 and a molecular weight of 3081.13 g/mol. Its IUPAC name is (2S)-2-[[4-[(2S)-1-[(2S)-1-decanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-octadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-octanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid.
| Compound Name | (2S)-2-[[4-[(2S)-1-[(2S)-1-decanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-octadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-octanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid |
|---|---|
| PubChem CID | 158722894 |
| Molecular Formula | C177H263N15O30 |
| Molecular Weight | 3081.13 g/mol |
| Exact Mass | 3078.95 |
| IUPAC Name | (2S)-2-[[4-[(2S)-1-[(2S)-1-decanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-2-[[4-[(2S)-1-[(2S)-1-hexanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]-3-(4-methylphenyl)propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-octadecanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid;(2S)-3-(4-methylphenyl)-2-[[4-[(2S)-1-[(2S)-1-octanoylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-oxobutanoyl]amino]propanoic acid |
| SMILES | CCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O |
| InChI | InChI=1S/C43H63N3O6.C41H65N3O6.C33H49N3O6.C31H45N3O6.C29H41N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-40(48)44-36(31-34-20-16-15-17-21-34)42(50)46-30-19-22-38(46)39(47)28-29-41(49)45-37(43(51)52)32-35-26-24-33(2)25-27-35;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39(47)43-29-19-21-36(43)40(48)44-30-18-20-35(44)37(45)27-28-38(46)42-34(41(49)50)31-33-25-23-32(2)24-26-33;1-3-4-5-6-7-8-9-14-31(39)35-21-11-13-28(35)32(40)36-22-10-12-27(36)29(37)19-20-30(38)34-26(33(41)42)23-25-17-15-24(2)16-18-25;1-3-4-5-6-7-12-29(37)33-19-9-11-26(33)30(38)34-20-8-10-25(34)27(35)17-18-28(36)32-24(31(39)40)21-23-15-13-22(2)14-16-23;1-3-4-5-10-27(35)31-17-7-9-24(31)28(36)32-18-6-8-23(32)25(33)15-16-26(34)30-22(29(37)38)19-21-13-11-20(2)12-14-21/h15-17,20-21,24-27,36-38H,3-14,18-19,22-23,28-32H2,1-2H3,(H,44,48)(H,45,49)(H,51,52);23-26,34-36H,3-22,27-31H2,1-2H3,(H,42,46)(H,49,50);15-18,26-28H,3-14,19-23H2,1-2H3,(H,34,38)(H,41,42);13-16,24-26H,3-12,17-21H2,1-2H3,(H,32,36)(H,39,40);11-14,22-24H,3-10,15-19H2,1-2H3,(H,30,34)(H,37,38)/t36-,37-,38-;34-,35-,36-;26-,27-,28-;24-,25-,26-;22-,23-,24-/m00000/s1 |
| InChIKey | IKDHDJGETSDXCB-RANLUKPESA-N |
| XLogP | 26.75 |
| TPSA | 629.24 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 96 |
| Heavy Atoms | 222 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3081.13 |
| LogP ≤ 5 | 26.75 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|