C165H216F2N14O21 — CID 160841075
(2S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-oxopropyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-oxo-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropanoyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 160841075) has the molecular formula C165H216F2N14O21 and a molecular weight of 2769.62 g/mol. Its IUPAC name is (2S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-oxopropyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-oxo-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropanoyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid.
| Compound Name | (2S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-oxopropyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-oxo-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropanoyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid |
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| PubChem CID | 160841075 |
| Molecular Formula | C165H216F2N14O21 |
| Molecular Weight | 2769.62 g/mol |
| Exact Mass | 2767.62 |
| IUPAC Name | (2S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-oxopropyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-oxo-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropanoyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid |
| SMILES | C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN([C@@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.O=C(CCC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1)c1ccc(F)cc1.O=C(CCC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1)c1ccccc1.O=C(CCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 |
| InChI | InChI=1S/C34H44N4O6.C33H43FN2O3.2C33H44N2O3.C32H41FN4O6/c1-2-17-37(34(41)44-24-26-11-13-30(14-12-26)38(42)43)29-15-18-35(19-16-29)21-28-22-36(23-31(28)27-9-4-3-5-10-27)32(33(39)40)20-25-7-6-8-25;34-29-14-12-26(13-15-29)31(37)16-11-24-17-19-35(20-18-24)21-28-22-36(23-30(28)25-7-3-1-4-8-25)32(33(38)39)27-9-5-2-6-10-27;36-31(27-12-6-2-7-13-27)17-16-25-18-20-34(21-19-25)22-29-23-35(24-30(29)26-10-4-1-5-11-26)32(33(37)38)28-14-8-3-9-15-28;36-31(17-16-25-10-4-1-5-11-25)27-18-20-34(21-19-27)22-29-23-35(24-30(29)26-12-6-2-7-13-26)32(33(37)38)28-14-8-3-9-15-28;1-4-14-36(32(40)43-21-23-8-10-28(11-9-23)37(41)42)27-12-15-34(16-13-27)18-25-19-35(30(22(2)3)31(38)39)20-29(25)24-6-5-7-26(33)17-24/h2-5,9-14,25,28-29,31-32H,1,6-8,15-24H2,(H,39,40);1,3-4,7-8,12-15,24,27-28,30,32H,2,5-6,9-11,16-23H2,(H,38,39);1-2,4-7,10-13,25,28-30,32H,3,8-9,14-24H2,(H,37,38);1-2,4-7,10-13,27-30,32H,3,8-9,14-24H2,(H,37,38);4-11,17,22,25,27,29-30H,1,12-16,18-21H2,2-3H3,(H,38,39)/t28-,31+,32-;28-,30+,32+;2*29-,30+,32+;25-,29+,30+/m00000/s1 |
| InChIKey | BPYFMKBHEVDZHN-QWEOMAGASA-N |
| XLogP | 28.70 |
| TPSA | 415.47 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 202 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2769.62 |
| LogP ≤ 5 | 28.70 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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