H-Pyr-Ala-Asp-D-Pro-Lys-Thr-Phe-Tyr-Gly-Leu-Met-NH2
PubChem CID: 163008909
Connections displayed (default: 10).
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| Topological Polar Surface Area | 483.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S)-4-[(2R)-2-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C58H85N13O16S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDWGXVXQFARQIG-HEHXZWNGSA-N |
| Fcsp3 | 0.5689655172413793 |
| Logs | -1.973 |
| Rotatable Bond Count | 36.0 |
| Logd | 0.182 |
| Compound Name | H-Pyr-Ala-Asp-D-Pro-Lys-Thr-Phe-Tyr-Gly-Leu-Met-NH2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1251.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1251.6 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1252.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.876961090909091 |
| Inchi | InChI=1S/C58H85N13O16S/c1-31(2)26-40(54(83)65-37(49(60)78)22-25-88-5)64-46(75)30-61-51(80)41(28-35-16-18-36(73)19-17-35)67-55(84)42(27-34-12-7-6-8-13-34)68-57(86)48(33(4)72)70-53(82)38(14-9-10-23-59)66-56(85)44-15-11-24-71(44)58(87)43(29-47(76)77)69-50(79)32(3)62-52(81)39-20-21-45(74)63-39/h6-8,12-13,16-19,31-33,37-44,48,72-73H,9-11,14-15,20-30,59H2,1-5H3,(H2,60,78)(H,61,80)(H,62,81)(H,63,74)(H,64,75)(H,65,83)(H,66,85)(H,67,84)(H,68,86)(H,69,79)(H,70,82)(H,76,77)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44+,48-/m0/s1 |
| Smiles | C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]4CCC(=O)N4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllis Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eutrochium Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients