C108H164N16O36 — CID 158522331
2-[2-(2-aminoethoxy)ethoxy]ethanamine;(2S)-4-benzoyloxy-2-[[2-[[(1S)-3-benzoyloxy-1-carboxy-3-oxopropyl]amino]cyclobutyl]amino]-4-oxobutanoic acid;[(3S)-3-[[2-[[(2S)-4-benzoyloxy-1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]cyclobutyl]amino]-4-oxopentanoyl] benzoate;(3S)-3-[[2-[[(2S)-3-carboxy-1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]cyclobutyl]amino]-4-oxopentanoic acid;(2S)-2-[[2-[[(3S)-2,5-dioxohexan-3-yl]amino]cyclobutyl]amino]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-4-oxopentanamide;molecular hydrogen (PubChem CID 158522331) has the molecular formula C108H164N16O36 and a molecular weight of 2262.58 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)ethoxy]ethanamine;(2S)-4-benzoyloxy-2-[[2-[[(1S)-3-benzoyloxy-1-carboxy-3-oxopropyl]amino]cyclobutyl]amino]-4-oxobutanoic acid;[(3S)-3-[[2-[[(2S)-4-benzoyloxy-1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]cyclobutyl]amino]-4-oxopentanoyl] benzoate;(3S)-3-[[2-[[(2S)-3-carboxy-1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]cyclobutyl]amino]-4-oxopentanoic acid;(2S)-2-[[2-[[(3S)-2,5-dioxohexan-3-yl]amino]cyclobutyl]amino]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-4-oxopentanamide;molecular hydrogen.
| Compound Name | 2-[2-(2-aminoethoxy)ethoxy]ethanamine;(2S)-4-benzoyloxy-2-[[2-[[(1S)-3-benzoyloxy-1-carboxy-3-oxopropyl]amino]cyclobutyl]amino]-4-oxobutanoic acid;[(3S)-3-[[2-[[(2S)-4-benzoyloxy-1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]cyclobutyl]amino]-4-oxopentanoyl] benzoate;(3S)-3-[[2-[[(2S)-3-carboxy-1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]cyclobutyl]amino]-4-oxopentanoic acid;(2S)-2-[[2-[[(3S)-2,5-dioxohexan-3-yl]amino]cyclobutyl]amino]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-4-oxopentanamide;molecular hydrogen |
|---|---|
| PubChem CID | 158522331 |
| Molecular Formula | C108H164N16O36 |
| Molecular Weight | 2262.58 g/mol |
| Exact Mass | 2261.15 |
| IUPAC Name | 2-[2-(2-aminoethoxy)ethoxy]ethanamine;(2S)-4-benzoyloxy-2-[[2-[[(1S)-3-benzoyloxy-1-carboxy-3-oxopropyl]amino]cyclobutyl]amino]-4-oxobutanoic acid;[(3S)-3-[[2-[[(2S)-4-benzoyloxy-1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]cyclobutyl]amino]-4-oxopentanoyl] benzoate;(3S)-3-[[2-[[(2S)-3-carboxy-1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]cyclobutyl]amino]-4-oxopentanoic acid;(2S)-2-[[2-[[(3S)-2,5-dioxohexan-3-yl]amino]cyclobutyl]amino]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-4-oxopentanamide;molecular hydrogen |
| SMILES | CNCCOCCOCCNC(=O)[C@H](CC(=O)O)NC1CCC1N[C@@H](CC(=O)O)C(C)=O.CNCCOCCOCCNC(=O)[C@H](CC(=O)OC(=O)c1ccccc1)NC1CCC1N[C@@H](CC(=O)OC(=O)c1ccccc1)C(C)=O.CNCCOCCOCCNC(=O)[C@H](CC(C)=O)NC1CCC1N[C@@H](CC(C)=O)C(C)=O.NCCOCCOCCN.O=C(C[C@H](NC1CCC1N[C@@H](CC(=O)OC(=O)c1ccccc1)C(=O)O)C(=O)O)OC(=O)c1ccccc1.[H][H] |
| InChI | InChI=1S/C34H44N4O10.C26H26N2O10.C22H40N4O6.C20H36N4O8.C6H16N2O2.H2/c1-23(39)28(21-30(40)47-33(43)24-9-5-3-6-10-24)37-26-13-14-27(26)38-29(22-31(41)48-34(44)25-11-7-4-8-12-25)32(42)36-16-18-46-20-19-45-17-15-35-2;29-21(37-25(35)15-7-3-1-4-8-15)13-19(23(31)32)27-17-11-12-18(17)28-20(24(33)34)14-22(30)38-26(36)16-9-5-2-6-10-16;1-15(27)13-20(17(3)29)25-18-5-6-19(18)26-21(14-16(2)28)22(30)24-8-10-32-12-11-31-9-7-23-4;1-13(25)16(11-18(26)27)23-14-3-4-15(14)24-17(12-19(28)29)20(30)22-6-8-32-10-9-31-7-5-21-2;7-1-3-9-5-6-10-4-2-8;/h3-12,26-29,35,37-38H,13-22H2,1-2H3,(H,36,42);1-10,17-20,27-28H,11-14H2,(H,31,32)(H,33,34);18-21,23,25-26H,5-14H2,1-4H3,(H,24,30);14-17,21,23-24H,3-12H2,1-2H3,(H,22,30)(H,26,27)(H,28,29);1-8H2;1H/t26?,27?,28-,29-;17?,18?,19-,20-;18?,19?,20-,21-;14?,15?,16-,17-;;/m0000../s1 |
| InChIKey | HMJCJBWDNZSRJE-LYUMGBJZSA-N |
| XLogP | -1.04 |
| TPSA | 753.54 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 160 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2262.58 |
| LogP ≤ 5 | -1.04 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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