2-((Aminoacetyl)amino)-N~1~-(2-((2-((2-((2-amino-1-methyl-2-oxoethyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)succinamide
PubChem CID: 360126
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| Compound Synonyms | NSC622046, NSC-622046, 2-((Aminoacetyl)amino)-N~1~-(2-((2-((2-((2-amino-1-methyl-2-oxoethyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)succinamide, 2-[(2-aminoacetyl)amino]-N-[2-[[2-[[2-[(2-amino-1-methyl-2-oxo-ethyl)amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]butanediamide |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2-aminoacetyl)amino]-N-[1-[[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanediamide |
| Prediction Hob | 0.0 |
| Xlogp | -5.6 |
| Molecular Formula | C18H32N8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCNXRYDMKADZCN-UHFFFAOYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -0.474 |
| Rotatable Bond Count | 14.0 |
| Logd | -2.903 |
| Compound Name | 2-((Aminoacetyl)amino)-N~1~-(2-((2-((2-((2-amino-1-methyl-2-oxoethyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-1-methyl-2-oxoethyl)amino)-1-methyl-2-oxoethyl)succinamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.234 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.234 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0123124000000012 |
| Inchi | InChI=1S/C18H32N8O8/c1-7(14(21)30)22-18(34)11(6-27)26-16(32)9(3)23-15(31)8(2)24-17(33)10(4-12(20)28)25-13(29)5-19/h7-11,27H,4-6,19H2,1-3H3,(H2,20,28)(H2,21,30)(H,22,34)(H,23,31)(H,24,33)(H,25,29)(H,26,32) |
| Smiles | CC(C(=O)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)CN |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients