(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid
PubChem CID: 24755478
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| Compound Synonyms | CHEMBL493316, (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid, Dipeptide, BDBM50257243, Q27467338, N-Ac-Arg{N-omega-(N-methylcarbanoyl)}-N-methyl-Phe-OH, N-acetyl-Arg{N(omega)-(N-methylcarbamoyl)}-N-methyl-Phe, N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanine, WRG |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Dipeptides |
| Deep Smiles | CNC=O)N/C=N/CCC[C@@H]C=O)N[C@H]C=O)O))Ccccccc6))))))))C)))NC=O)C))))))))/N |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30N6O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NXHZAKRRBAPHDQ-HOTGVXAUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | dipeptide |
| Esol Class | Very soluble |
| Functional Groups | C/N=C(N)NC(=O)NC, CC(=O)NC, CC(=O)O, CN(C)C(C)=O |
| Compound Name | (2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid |
| Exact Mass | 434.228 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.228 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1 |
| Smiles | CC(=O)N[C@@H](CCCN=C(N)NC(=O)NC)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9788172363130