C177H237Cl3N14O41 — CID 158048348
carbon dioxide;1-chloroethyl carbonochloridate;1-chloroethyl hexyl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hexoxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexan-1-ol;1-hexoxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-hexoxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;hexyl 3-(4-aminophenyl)-3-iminopropanoate (PubChem CID 158048348) has the molecular formula C177H237Cl3N14O41 and a molecular weight of 3323.26 g/mol. Its IUPAC name is carbon dioxide;1-chloroethyl carbonochloridate;1-chloroethyl hexyl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hexoxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexan-1-ol;1-hexoxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-hexoxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;hexyl 3-(4-aminophenyl)-3-iminopropanoate.
| Compound Name | carbon dioxide;1-chloroethyl carbonochloridate;1-chloroethyl hexyl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hexoxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexan-1-ol;1-hexoxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-hexoxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;hexyl 3-(4-aminophenyl)-3-iminopropanoate |
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| PubChem CID | 158048348 |
| Molecular Formula | C177H237Cl3N14O41 |
| Molecular Weight | 3323.26 g/mol |
| Exact Mass | 3319.60 |
| IUPAC Name | carbon dioxide;1-chloroethyl carbonochloridate;1-chloroethyl hexyl carbonate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-hexoxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;N-(cyclopropylmethyl)-5-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxamide;N,N'-dicyclohexylmorpholine-4-carboximidamide;hexan-1-ol;1-hexoxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;1-hexoxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate;hexyl 3-(4-aminophenyl)-3-iminopropanoate |
| SMILES | C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OCCCCCC)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2)cc1CO.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OCCCCCC)cc1CO.CC(Cl)OC(=O)Cl.CCCCCCO.CCCCCCOC(=O)OC(C)Cl.O=C=O.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OCCCCCC)cc1.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(N)cc1 |
| InChI | InChI=1S/C46H57N3O10.C30H36N2O9.C30H36N2O8.C20H20N2O3.C17H31N3O.C15H22N2O2.C9H17ClO3.C6H14O.C3H4Cl2O2.CO2/c1-5-8-10-12-22-56-42(52)27-39(47)34-18-16-31(17-19-34)24-41(51)38-25-33(7-3)35(29-50)26-37(38)36-20-21-40(44(53)48-28-32-14-15-32)49-43(36)45(54)58-30(4)59-46(55)57-23-13-11-9-6-2;1-4-6-7-8-13-39-30(38)41-18(3)40-29(37)26-22(11-12-25(32-26)27(34)31-16-19-9-10-19)23-15-21(17-33)20(5-2)14-24(23)28(35)36;1-4-6-7-8-13-38-30(37)40-19(3)39-29(36)27-24(11-12-26(32-27)28(35)31-16-20-9-10-20)25-15-22(17-33)21(5-2)14-23(25)18-34;1-2-14-7-17(12-24)18(8-16(14)11-23)15-5-6-19(21-10-15)20(25)22-9-13-3-4-13;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-2-3-4-5-10-19-15(18)11-14(17)12-6-8-13(16)9-7-12;1-3-4-5-6-7-12-9(11)13-8(2)10;1-2-3-4-5-6-7;1-2(4)7-3(5)6;2-1-3/h7,16-21,25-26,30,32,47,50H,3,5-6,8-15,22-24,27-29H2,1-2,4H3,(H,48,53);5,11-12,14-15,18-19,33H,2,4,6-10,13,16-17H2,1,3H3,(H,31,34)(H,35,36);5,11-12,14-15,18-20,33H,2,4,6-10,13,16-17H2,1,3H3,(H,31,35);2,5-8,10,12-13,23H,1,3-4,9,11H2,(H,22,25);15-16H,1-14H2,(H,18,19);6-9,17H,2-5,10-11,16H2,1H3;8H,3-7H2,1-2H3;7H,2-6H2,1H3;2H,1H3;/b47-39+;;;;;17-14+;;;; |
| InChIKey | FJEJLLFPPXQZRR-SNUPTCGISA-N |
| XLogP | 33.74 |
| TPSA | 802.26 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 83 |
| Heavy Atoms | 235 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3323.26 |
| LogP ≤ 5 | 33.74 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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