Ixorapeptide I
PubChem CID: 15484640
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| Compound Synonyms | IXORAPEPTIDE I, methyl (2S)-2-(((2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl)amino)-3-phenylpropanoate, methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate, CHEMBL1288061 |
|---|---|
| Topological Polar Surface Area | 93.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H32N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOTXJERIRYLGLC-SVBPBHIXSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.824 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.206 |
| Compound Name | Ixorapeptide I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.231 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.823889000000001 |
| Inchi | InChI=1S/C30H32N2O5/c1-19(2)27(28(33)31-26(29(34)36-3)17-20-11-5-4-6-12-20)32-30(35)37-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,19,25-27H,17-18H2,1-3H3,(H,31,33)(H,32,35)/t26-,27-/m0/s1 |
| Smiles | CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 |
| Nring | 4.0 |
| 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