(2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
PubChem CID: 96355471
Connections displayed (default: 10).
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| 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 | 4.0 |
| Iupac Name | (2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C25H33N5O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSWRFBPAGLGJCX-ZULIPRJHSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.886 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.23 |
| Compound Name | (2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic 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)/t16-,17-,19-,20-/m0/s1 |
| Smiles | CC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N[C@@H](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