Docarpamine
PubChem CID: 71137
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | docarpamine, 74639-40-0, Tanadopa, Docarpamine [INN], Docarpamina, TA-870, RPQ57D8S72, DTXSID1057820, [4-[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]ethyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate, (-)-(S)-2-Acetamido-N-(3,4-dihydroxyphenethyl)-4-(methylthio)butyramide bis(ethyl carbonate) (ester), Docarpaminum, do Carpamine, Docarpaminum [INN-Latin], Docarpamina [INN-Spanish], (S)-4-(2-(2-Acetamido-4-(methylthio)butanamido)ethyl)-1,2-phenylene diethyl dicarbonate, Tanadopa (TN), UNII-RPQ57D8S72, TA-8704, N-(N-Acetyl-L-methionyl)-O,O-bis(ethoxycarbonyl)dopamine, Docarpamine (JAN/INN), DOCARPAMINE [MI], DOCARPAMINE [JAN], DOCARPAMINE [MART.], DOCARPAMINE [WHO-DD], SCHEMBL219671, CHEMBL2106351, DTXCID8031609, SCHEMBL23356827, CHEBI:31513, Tox21_113707, NCGC00249931-01, Carbonic acid, 4-(2-((2-(acetylamino)-4-(methylthio)-1-oxobutyl)amino)ethyl)-1,2-phenylene diethyl ester, (S)-, CAS-74639-40-0, NS00127253, D01903, Q27288234 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Dipeptides |
| Deep Smiles | CSCC[C@@H]C=O)NCCcccccc6)OC=O)OCC))))))OC=O)OCC)))))))))))))NC=O)C |
| Heavy Atom Count | 32.0 |
| 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 | 619.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [4-[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]ethyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30N2O8S |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZLVMAMIPILWYHQ-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | carpasemine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)NC, CNC(C)=O, CSC, cOC(=O)OC |
| Compound Name | Docarpamine |
| Exact Mass | 470.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.172 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 470.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1 |
| Smiles | CCOC(=O)OC1=C(C=C(C=C1)CCNC(=O)[C@H](CCSC)NC(=O)C)OC(=O)OCC |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172361266