C108H140N8O39 — CID 157108829
5-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]pentan-2-one;4-hydroxy-3-methoxybenzaldehyde;5-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentan-2-one;5-methoxy-2-nitro-4-(4-oxopentoxy)benzaldehyde;5-methoxy-2-nitro-4-(4-oxopentoxy)benzoic acid;3-methoxy-4-(4-oxopentoxy)benzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-(4-oxopentoxy)phenyl]carbamate (PubChem CID 157108829) has the molecular formula C108H140N8O39 and a molecular weight of 2174.32 g/mol. Its IUPAC name is 5-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]pentan-2-one;4-hydroxy-3-methoxybenzaldehyde;5-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentan-2-one;5-methoxy-2-nitro-4-(4-oxopentoxy)benzaldehyde;5-methoxy-2-nitro-4-(4-oxopentoxy)benzoic acid;3-methoxy-4-(4-oxopentoxy)benzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-(4-oxopentoxy)phenyl]carbamate.
| Compound Name | 5-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]pentan-2-one;4-hydroxy-3-methoxybenzaldehyde;5-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentan-2-one;5-methoxy-2-nitro-4-(4-oxopentoxy)benzaldehyde;5-methoxy-2-nitro-4-(4-oxopentoxy)benzoic acid;3-methoxy-4-(4-oxopentoxy)benzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-(4-oxopentoxy)phenyl]carbamate |
|---|---|
| PubChem CID | 157108829 |
| Molecular Formula | C108H140N8O39 |
| Molecular Weight | 2174.32 g/mol |
| Exact Mass | 2172.92 |
| IUPAC Name | 5-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]pentan-2-one;4-hydroxy-3-methoxybenzaldehyde;5-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentan-2-one;5-methoxy-2-nitro-4-(4-oxopentoxy)benzaldehyde;5-methoxy-2-nitro-4-(4-oxopentoxy)benzoic acid;3-methoxy-4-(4-oxopentoxy)benzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-(4-oxopentoxy)phenyl]carbamate |
| SMILES | C=CCOC(=O)Nc1cc(OCCCC(C)=O)c(OC)cc1C(=O)N1CCCC[C@H]1CO.COc1cc(C(=O)N2CCCC[C@H]2CO)c(N)cc1OCCCC(C)=O.COc1cc(C(=O)N2CCCC[C@H]2CO)c([N+](=O)[O-])cc1OCCCC(C)=O.COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCC(C)=O.COc1cc(C=O)c([N+](=O)[O-])cc1OCCCC(C)=O.COc1cc(C=O)ccc1O.COc1cc(C=O)ccc1OCCCC(C)=O |
| InChI | InChI=1S/C23H32N2O7.C19H26N2O7.C19H28N2O5.C13H15NO7.C13H15NO6.C13H16O4.C8H8O3/c1-4-11-32-23(29)24-19-14-21(31-12-7-8-16(2)27)20(30-3)13-18(19)22(28)25-10-6-5-9-17(25)15-26;1-13(23)6-5-9-28-18-11-16(21(25)26)15(10-17(18)27-2)19(24)20-8-4-3-7-14(20)12-22;1-13(23)6-5-9-26-18-11-16(20)15(10-17(18)25-2)19(24)21-8-4-3-7-14(21)12-22;1-8(15)4-3-5-21-12-7-10(14(18)19)9(13(16)17)6-11(12)20-2;1-9(16)4-3-5-20-13-7-11(14(17)18)10(8-15)6-12(13)19-2;1-10(15)4-3-7-17-12-6-5-11(9-14)8-13(12)16-2;1-11-8-4-6(5-9)2-3-7(8)10/h4,13-14,17,26H,1,5-12,15H2,2-3H3,(H,24,29);10-11,14,22H,3-9,12H2,1-2H3;10-11,14,22H,3-9,12,20H2,1-2H3;6-7H,3-5H2,1-2H3,(H,16,17);6-8H,3-5H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;2-5,10H,1H3/t17-;2*14-;;;;/m000..../s1 |
| InChIKey | AGPNLXDAUPZVIT-BHYAAYOYSA-N |
| XLogP | 15.20 |
| TPSA | 646.54 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2174.32 |
| LogP ≤ 5 | 15.20 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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