C99H131ClN18O35 — CID 157293802
(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 157293802) has the molecular formula C99H131ClN18O35 and a molecular weight of 2168.68 g/mol. Its IUPAC name is (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate.
| Compound Name | (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate |
|---|---|
| PubChem CID | 157293802 |
| Molecular Formula | C99H131ClN18O35 |
| Molecular Weight | 2168.68 g/mol |
| Exact Mass | 2166.87 |
| IUPAC Name | (4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate |
| SMILES | CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)CCC1.CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)CCC1.CCl.Nc1ccc(CO)cc1.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1 |
| InChI | InChI=1S/C28H33N5O10.C21H30N4O6.C15H25N3O5.C14H23N3O6.C13H8N2O7.C7H9NO.CH3Cl/c1-2-41-25(36)28(14-4-15-28)24(35)32-22(5-3-16-30-26(29)37)23(34)31-19-8-6-18(7-9-19)17-42-27(38)43-21-12-10-20(11-13-21)33(39)40;1-2-31-19(29)21(10-4-11-21)18(28)25-16(5-3-12-23-20(22)30)17(27)24-15-8-6-14(13-26)7-9-15;1-3-23-13(21)15(7-5-8-15)12(20)18-11(10(2)19)6-4-9-17-14(16)22;1-2-23-12(21)14(6-4-7-14)11(20)17-9(10(18)19)5-3-8-16-13(15)22;16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20;8-7-3-1-6(5-9)2-4-7;1-2/h6-13,22H,2-5,14-17H2,1H3,(H,31,34)(H,32,35)(H3,29,30,37);6-9,16,26H,2-5,10-13H2,1H3,(H,24,27)(H,25,28)(H3,22,23,30);11H,3-9H2,1-2H3,(H,18,20)(H3,16,17,22);9H,2-8H2,1H3,(H,17,20)(H,18,19)(H3,15,16,22);1-8H;1-4,9H,5,8H2;1H3/t22-;16-;11-;9-;;;/m0000.../s1 |
| InChIKey | BBCJLMYRJPEASC-MIDPLMFHSA-N |
| XLogP | 8.38 |
| TPSA | 821.61 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 153 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2168.68 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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