1.0 2016-09-30 23:18:15 UTC 2020-04-22 15:16:14 UTC BMDB0005771 BMDB05771 Rigin Gly-GLN-pro-arg Glycyl-L-glutaminyl-L-prolyl-L-arginine (2S)-2-({[(2S)-1-[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamidopentanoate Rigin C18H32N8O6 456.4967 456.244480796 (2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid (2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid 77727-17-4 NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O InChI=1S/C18H32N8O6/c19-9-14(28)24-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,28)(H,25,29)(H,31,32)(H4,21,22,23)/t10-,11-,12-/m0/s1 UEJYSALTSUZXFV-SRVKXCTJSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Alpha amino acid amides Amino acids Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Fatty amides Guanidines Heterocyclic fatty acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Primary carboxylic acid amides Proline and derivatives Propargyl-type 1,3-dipolar organic compounds Pyrrolidinecarboxamides Secondary carboxylic acid amides Tertiary carboxylic acid amides Aliphatic heteromonocyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acid Fatty acyl Fatty amide Guanidine Heterocyclic fatty acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid N-acylpyrrolidine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Proline or derivatives Propargyl-type 1,3-dipolar organic compound Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary carboxylic acid amide Tertiary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -3.57 ALOGPS logs -3.19 ALOGPS logp -6.2 ChemAxon pka_strongest_acidic 3.45 ChemAxon pka_strongest_basic 11.86 ChemAxon iupac (2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid ChemAxon average_mass 456.4967 ChemAxon mono_mass 456.244480796 ChemAxon smiles NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O ChemAxon formula C18H32N8O6 ChemAxon inchi InChI=1S/C18H32N8O6/c19-9-14(28)24-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,28)(H,25,29)(H,31,32)(H4,21,22,23)/t10-,11-,12-/m0/s1 ChemAxon inchikey UEJYSALTSUZXFV-SRVKXCTJSA-N ChemAxon polar_surface_area 246.82 ChemAxon refractivity 121.62 ChemAxon polarizability 45.41 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 10 ChemAxon donor_count 8 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 294208 Specdb::MsMs 294209 Specdb::MsMs 294210 Specdb::MsMs 334870 Specdb::MsMs 334871 Specdb::MsMs 334872 Specdb::MsMs 2313158 Specdb::MsMs 2313159 Specdb::MsMs 2313160 Specdb::MsMs 2652023 Specdb::MsMs 2652024 Specdb::MsMs 2652025 Specdb::CMs 12848 Specdb::CMs 38875 Specdb::CMs 137868 Specdb::CMs 145602 Specdb::NmrOneD 10842 Specdb::NmrOneD 10843 Specdb::NmrOneD 10844 Specdb::NmrOneD 10845 Specdb::NmrOneD 10846 Specdb::NmrOneD 10847 Specdb::NmrOneD 10848 Specdb::NmrOneD 10849 Specdb::NmrOneD 10850 Specdb::NmrOneD 10851 Specdb::NmrOneD 10852 Specdb::NmrOneD 10853 Specdb::NmrOneD 10854 Specdb::NmrOneD 10855 Specdb::NmrOneD 10856 Specdb::NmrOneD 10857 Specdb::NmrOneD 10858 Specdb::NmrOneD 10859 Specdb::NmrOneD 10860 Specdb::NmrOneD 10861 FDB023761 127555 113164 C00001831