H-gGlu-Cys-gGlu-Cys-gGlu-Cys-gGlu-Cys-Gln-OH
PubChem CID: 101020010
Connections displayed (default: 10).
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| Topological Polar Surface Area | 492.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-2-amino-5-[[(2R)-1-[[(1S)-4-[[(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]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -8.5 |
| Molecular Formula | C37H58N10O19S4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUFWQRACNMVBCK-NQBGTIOHSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -0.21 |
| Rotatable Bond Count | 36.0 |
| Logd | -0.103 |
| Compound Name | H-gGlu-Cys-gGlu-Cys-gGlu-Cys-gGlu-Cys-Gln-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1074.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1074.28 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1075.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8747780000000054 |
| Inchi | InChI=1S/C37H58N10O19S4/c38-15(33(57)58)1-7-25(49)40-20(11-67)30(54)45-17(35(61)62)3-9-27(51)42-22(13-69)32(56)47-19(37(65)66)5-10-28(52)43-23(14-70)31(55)46-18(36(63)64)4-8-26(50)41-21(12-68)29(53)44-16(34(59)60)2-6-24(39)48/h15-23,67-70H,1-14,38H2,(H2,39,48)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,47,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t15-,16-,17-,18-,19-,20-,21-,22-,23-/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@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)O)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