H-gGlu-Cys-gGlu-Cys-gGlu-Cys-Gln-OH
PubChem CID: 101020009
Connections displayed (default: 10).
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| Topological Polar Surface Area | 396.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-amino-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -7.5 |
| Molecular Formula | C29H46N8O15S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMUUVZIGKJGUQV-GOMYCMKKSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -1.042 |
| Rotatable Bond Count | 28.0 |
| Logd | 0.535 |
| Compound Name | H-gGlu-Cys-gGlu-Cys-gGlu-Cys-Gln-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 842.224 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 842.224 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 842.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9879598000000047 |
| Inchi | InChI=1S/C29H46N8O15S3/c30-12(26(45)46)1-6-20(39)32-16(9-53)24(43)36-14(28(49)50)3-8-22(41)34-18(11-55)25(44)37-15(29(51)52)4-7-21(40)33-17(10-54)23(42)35-13(27(47)48)2-5-19(31)38/h12-18,53-55H,1-11,30H2,(H2,31,38)(H,32,39)(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,37,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t12-,13-,14-,15-,16-,17-,18-/m0/s1 |
| Smiles | C(CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)O)C(=O)O)C(=O)O)[C@@H](C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients