cyclo[Arg-Phe-Pro-Pro-Phe-Asp-Pro]
PubChem CID: 46210325
Connections displayed (default: 10).
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| Topological Polar Surface Area | 279.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(3S,9S,12S,15S,21S,24S,27S)-9,24-dibenzyl-12-[3-(diaminomethylideneamino)propyl]-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontan-21-yl]acetic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C43H56N10O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFISAWGAPBROEZ-NXBWRCJVSA-N |
| Fcsp3 | 0.5116279069767442 |
| Rotatable Bond Count | 10.0 |
| Compound Name | cyclo[Arg-Phe-Pro-Pro-Phe-Asp-Pro] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.423 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 856.423 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 857.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.786414206451614 |
| Inchi | InChI=1S/C43H56N10O9/c44-43(45)46-19-7-15-28-36(56)49-30(24-27-13-5-2-6-14-27)40(60)53-22-10-18-34(53)42(62)52-21-9-17-33(52)39(59)48-29(23-26-11-3-1-4-12-26)37(57)50-31(25-35(54)55)41(61)51-20-8-16-32(51)38(58)47-28/h1-6,11-14,28-34H,7-10,15-25H2,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,54,55)(H4,44,45,46)/t28-,29-,30-,31-,32-,33-,34-/m0/s1 |
| Smiles | C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N2C1)CC5=CC=CC=C5)CCCN=C(N)N)CC(=O)O)CC6=CC=CC=C6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients