cyclo[Ile-Ile-Leu-Val-Pro-Pro-Phe-Phe-D-Leu]
PubChem CID: 44201989
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| Compound Synonyms | MLS002473167, CHEMBL1966626, HMS2196E20, SMR001397259 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CCC(C)CCC(C)C2CCCC2C(C)C2CCCC2C(C)CC(CC2CCCCC2)C(C)CC(CC2CCCCC2)C(C)CCC(C)CC1 |
| Np Classifier Class | Cyclic peptides |
| Deep Smiles | CC[C@@H][C@@H]NC=O)[C@@H]CCC)C)))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@@H]CCCN5C=O)[C@H]NC=O)[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC%30=O)))[C@H]CC))C)))))CCC)C))))))CC)C))))CCC5)))))))))))))))))))))))C |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)CNC(O)CNC(O)C(CC2CCCCC2)NC(O)C(CC2CCCCC2)NC(O)C2CCCN2C(O)C2CCCN2C(O)CNC(O)CN1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,9S,12S,15S,18S,21R,24S,27S,30S)-24,27-dibenzyl-15,18-bis[(2S)-butan-2-yl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H85N9O9 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)CN1 |
| Inchi Key | TTZALNKZCLGFGS-SPXASUETSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | cyclolinopeptide a |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)NC, CN(C)C(C)=O, CNC(C)=O |
| Compound Name | cyclo[Ile-Ile-Leu-Val-Pro-Pro-Phe-Phe-D-Leu] |
| Exact Mass | 1039.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1039.65 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 1040.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H85N9O9/c1-11-36(9)47-54(72)61-41(30-34(5)6)51(69)62-46(35(7)8)57(75)66-28-20-26-45(66)56(74)65-27-19-25-44(65)53(71)60-43(32-39-23-17-14-18-24-39)50(68)59-42(31-38-21-15-13-16-22-38)49(67)58-40(29-33(3)4)52(70)63-48(37(10)12-2)55(73)64-47/h13-18,21-24,33-37,40-48H,11-12,19-20,25-32H2,1-10H3,(H,58,67)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t36-,37-,40+,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5)C(C)C)CC(C)C)[C@@H](C)CC |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16878298