C169H278N18O43 — CID 159463203
tert-butyl N-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]-N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate;tert-butyl N-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]-N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propyl]carbamate;4-[3-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;ethyl acetate;1-hydroxypyrrolidine-2,5-dione;methanol;oxolane-2,5-dione (PubChem CID 159463203) has the molecular formula C169H278N18O43 and a molecular weight of 3250.17 g/mol. Its IUPAC name is tert-butyl N-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]-N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate;tert-butyl N-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]-N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propyl]carbamate;4-[3-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;ethyl acetate;1-hydroxypyrrolidine-2,5-dione;methanol;oxolane-2,5-dione.
| Compound Name | tert-butyl N-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]-N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate;tert-butyl N-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]-N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propyl]carbamate;4-[3-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;ethyl acetate;1-hydroxypyrrolidine-2,5-dione;methanol;oxolane-2,5-dione |
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| PubChem CID | 159463203 |
| Molecular Formula | C169H278N18O43 |
| Molecular Weight | 3250.17 g/mol |
| Exact Mass | 3248.01 |
| IUPAC Name | tert-butyl N-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]-N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate;tert-butyl N-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl]-N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propyl]carbamate;4-[3-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[3-[3-[butyl-[3-(3-methoxy-4-methylphenyl)propanoyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;ethyl acetate;1-hydroxypyrrolidine-2,5-dione;methanol;oxolane-2,5-dione |
| SMILES | CCCCN(CCCN(CCCN(CCCNC(=O)OC(C)(C)C)C(=O)CCC(=O)O)C(=O)OC(C)(C)C)C(=O)CCc1ccc(C)c(OC)c1.CCCCN(CCCN(CCCN(CCCNC(=O)OC(C)(C)C)C(=O)CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C)C(=O)CCc1ccc(C)c(OC)c1.CCCCN(CCCN(CCCN(CCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)CCc1ccc(C)c(OC)c1.CCCCN(CCCN(CCCNCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CCc1ccc(C)c(OC)c1.CCOC(C)=O.CO.O=C1CCC(=O)N1O.O=C1CCC(=O)O1 |
| InChI | InChI=1S/C42H67N5O11.C42H66N4O8.C38H64N4O9.C34H60N4O6.C4H5NO3.C4H4O3.C4H8O2.CH4O/c1-10-11-24-44(34(48)18-17-32-16-15-31(2)33(30-32)55-9)26-13-28-46(40(54)57-42(6,7)8)29-14-27-45(25-12-23-43-39(53)56-41(3,4)5)35(49)21-22-38(52)58-47-36(50)19-20-37(47)51;1-10-11-25-44(37(47)23-22-34-21-20-33(2)36(31-34)51-9)27-16-29-46(40(50)54-42(6,7)8)30-17-28-45(26-15-24-43-38(48)53-41(3,4)5)39(49)52-32-35-18-13-12-14-19-35;1-10-11-22-40(32(43)18-17-30-16-15-29(2)31(28-30)49-9)24-13-26-42(36(48)51-38(6,7)8)27-14-25-41(33(44)19-20-34(45)46)23-12-21-39-35(47)50-37(3,4)5;1-10-11-22-37(30(39)18-17-28-16-15-27(2)29(26-28)42-9)24-14-25-38(32(41)44-34(6,7)8)23-13-20-35-19-12-21-36-31(40)43-33(3,4)5;6-3-1-2-4(7)5(3)8;5-3-1-2-4(6)7-3;1-3-6-4(2)5;1-2/h15-16,30H,10-14,17-29H2,1-9H3,(H,43,53);12-14,18-21,31H,10-11,15-17,22-30,32H2,1-9H3,(H,43,48);15-16,28H,10-14,17-27H2,1-9H3,(H,39,47)(H,45,46);15-16,26,35H,10-14,17-25H2,1-9H3,(H,36,40);8H,1-2H2;1-2H2;3H2,1-2H3;2H,1H3 |
| InChIKey | LUVRIDFUXMFTHN-UHFFFAOYSA-N |
| XLogP | 25.68 |
| TPSA | 720.32 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 86 |
| Heavy Atoms | 230 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3250.17 |
| LogP ≤ 5 | 25.68 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 43 |
| 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'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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