Ixorapeptide Ii
PubChem CID: 50925590
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| Compound Synonyms | Ixorapeptide Ii, (2S,3S)-2-((2-(((2S)-2-(dimethylamino)-3-phenylpropanoyl)amino)-3-indol-1-yl-4-methylpentanoyl)amino)-3-methylpentanoic acid, (2S,3S)-2-[[2-[[(2S)-2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid, CHEMBL1288092 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S)-2-[[2-[[(2S)-2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C31H42N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPHRDZLCFBXNED-FSSQJUNMSA-N |
| Fcsp3 | 0.4516129032258064 |
| Logs | -3.74 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.281 |
| Compound Name | Ixorapeptide Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.321 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.196261584615386 |
| Inchi | InChI=1S/C31H42N4O4/c1-7-21(4)26(31(38)39)32-30(37)27(28(20(2)3)35-18-17-23-15-11-12-16-24(23)35)33-29(36)25(34(5)6)19-22-13-9-8-10-14-22/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,36)(H,38,39)/t21-,25-,26-,27?,28?/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)O)NC(=O)C(C(C(C)C)N1C=CC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ixora Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all