2,3,4,5-Tetradehydroprolyl-2-aminobutanoyl-seryl-3-phenyl-beta-alanyl-2-aminobutanoic acid
PubChem CID: 164513
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| Compound Synonyms | Asterinin D, 163136-31-0, 2,3,4,5-Tetradehydroprolyl-2-aminobutanoyl-seryl-3-phenyl-beta-alanyl-2-aminobutanoic acid, 2-[[3-[[3-hydroxy-2-[2-(1H-pyrrole-2-carbonylamino)butanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid, delta(2,4)-Pro-abu-ser-betaphe-abu, delta(2,4)-Pro-L-abu-L-ser-L-betaphe-L-abu, DTXSID80936792, NGA13631, NCGC00384850-01, 3,13-Diethyl-4,7,11-trihydroxy-6-(hydroxymethyl)-1-oxo-9-phenyl-1-(1H-pyrrol-2-yl)-2,5,8,12-tetraazatetradeca-4,7,11-trien-14-oic acid, Butanoic acid, 2,3,4,5-tetradehydroprolyl-L-2-aminobutanoyl-L-seryl-(R)-3-phenyl-beta-alanyl-L-2-amino-, NCGC00384850-01_C25H33N5O7_2-({3-Phenyl-3-[(N-{2-[(1H-pyrrol-2-ylcarbonyl)amino]butanoyl}seryl)amino]propanoyl}amino)butanoic acid |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[3-[[3-hydroxy-2-[2-(1H-pyrrole-2-carbonylamino)butanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C25H33N5O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSWRFBPAGLGJCX-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.946 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.402 |
| Compound Name | 2,3,4,5-Tetradehydroprolyl-2-aminobutanoyl-seryl-3-phenyl-beta-alanyl-2-aminobutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 515.238 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 515.238 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 515.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.639915400000001 |
| Inchi | InChI=1S/C25H33N5O7/c1-3-16(28-23(34)18-11-8-12-26-18)22(33)30-20(14-31)24(35)29-19(15-9-6-5-7-10-15)13-21(32)27-17(4-2)25(36)37/h5-12,16-17,19-20,26,31H,3-4,13-14H2,1-2H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37) |
| Smiles | CCC(C(=O)NC(CO)C(=O)NC(CC(=O)NC(CC)C(=O)O)C1=CC=CC=C1)NC(=O)C2=CC=CN2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients