H-Pyr-Glu(OEt)(OEt)-Trp-Ala-Val-Gly-His-Phe-Met-NH2
PubChem CID: 163188356
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| Topological Polar Surface Area | 401.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | ethyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C53H71N13O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKKZGSHAJGPJFB-SDWZIDCHSA-N |
| Fcsp3 | 0.4716981132075472 |
| Rotatable Bond Count | 32.0 |
| Compound Name | H-Pyr-Glu(OEt)(OEt)-Trp-Ala-Val-Gly-His-Phe-Met-NH2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1113.51 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 1113.51 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 1114.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.7992831721519 |
| Inchi | InChI=1S/C53H71N13O12S/c1-6-78-44(69)19-17-38(63-48(72)37-16-18-42(67)60-37)49(73)65-40(23-32-25-56-35-15-11-10-14-34(32)35)50(74)59-30(4)47(71)66-45(29(2)3)53(77)57-27-43(68)61-41(24-33-26-55-28-58-33)52(76)64-39(22-31-12-8-7-9-13-31)51(75)62-36(46(54)70)20-21-79-5/h7-15,25-26,28-30,36-41,45,56H,6,16-24,27H2,1-5H3,(H2,54,70)(H,55,58)(H,57,77)(H,59,74)(H,60,67)(H,61,68)(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,66,71)/t30-,36-,37-,38-,39-,40-,41-,45-/m0/s1 |
| Smiles | CCOC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H]5CCC(=O)N5 |
| 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