1.0 2020-04-03 17:08:59 UTC 2020-04-03 17:09:01 UTC FDB098406 Val-Tyr-Leu-Arg C26H43N7O6 549.673 549.327482133 2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid 2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid CC(C)CC(N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(N)C(C)C)C(O)=NC(CCCNC(N)=N)C(O)=O InChI=1S/C26H43N7O6/c1-14(2)12-19(22(35)31-18(25(38)39)6-5-11-30-26(28)29)32-23(36)20(33-24(37)21(27)15(3)4)13-16-7-9-17(34)10-8-16/h7-10,14-15,18-21,34H,5-6,11-13,27H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39)(H4,28,29,30) PQXJRCMPKACZNI-UHFFFAOYSA-N belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. 2-enoyl CoAs Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 6-aminopurines Acyl CoAs Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Coumaric acids and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Styrenes Sulfenyl compounds Tetrahydrofurans Thioesters 1-hydroxy-2-unsubstituted benzenoid 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Cinnamic acid or derivatives Coenzyme a or derivatives Coumaric acid or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monocyclic benzene moiety Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phenol Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Secondary carboxylic acid amide Styrene Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives 2-enoyl-CoA logp -1.41 ALOGPS logs -3.96 ALOGPS solubility 6.09e-02 g/l ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 3.06 ChemAxon pka_strongest_basic 12.08 ChemAxon iupac 2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid ChemAxon average_mass 549.673 ChemAxon mono_mass 549.327482133 ChemAxon smiles CC(C)CC(N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(N)C(C)C)C(O)=NC(CCCNC(N)=N)C(O)=O ChemAxon formula C26H43N7O6 ChemAxon inchi InChI=1S/C26H43N7O6/c1-14(2)12-19(22(35)31-18(25(38)39)6-5-11-30-26(28)29)32-23(36)20(33-24(37)21(27)15(3)4)13-16-7-9-17(34)10-8-16/h7-10,14-15,18-21,34H,5-6,11-13,27H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39)(H4,28,29,30) ChemAxon inchikey PQXJRCMPKACZNI-UHFFFAOYSA-N ChemAxon polar_surface_area 243.22 ChemAxon refractivity 156.65 ChemAxon polarizability 58.91 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1321018 Specdb::MsMs 1321019 Specdb::MsMs 1321020 Specdb::MsMs 1435438 Specdb::MsMs 1435439 Specdb::MsMs 1435440 Specdb::MsMs 3610768 Specdb::MsMs 3610769 Specdb::MsMs 3610770 Specdb::MsMs 3610771 Specdb::MsMs 3610772 Specdb::MsMs 3610773 Milk (Cow) Type 2 specific