H-Trp-Gln-Glu-Leu-Tyr-Gln-Leu-Lys-Tyr-OH
PubChem CID: 155537791
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| Compound Synonyms | CHEMBL4475898 |
|---|---|
| Topological Polar Surface Area | 502.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 91.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Molecular Formula | C62H87N13O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQJOZBOCLOHOSN-INXYWQKQSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -2.695 |
| Rotatable Bond Count | 40.0 |
| Logd | 1.278 |
| Compound Name | H-Trp-Gln-Glu-Leu-Tyr-Gln-Leu-Lys-Tyr-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1269.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1269.64 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1270.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.60837783076923 |
| Inchi | InChI=1S/C62H87N13O16/c1-33(2)27-47(59(87)69-43(11-7-8-26-63)55(83)75-50(62(90)91)30-36-14-18-39(77)19-15-36)72-57(85)45(21-24-52(66)79)71-61(89)49(29-35-12-16-38(76)17-13-35)74-60(88)48(28-34(3)4)73-58(86)46(22-25-53(80)81)70-56(84)44(20-23-51(65)78)68-54(82)41(64)31-37-32-67-42-10-6-5-9-40(37)42/h5-6,9-10,12-19,32-34,41,43-50,67,76-77H,7-8,11,20-31,63-64H2,1-4H3,(H2,65,78)(H2,66,79)(H,68,82)(H,69,87)(H,70,84)(H,71,89)(H,72,85)(H,73,86)(H,74,88)(H,75,83)(H,80,81)(H,90,91)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1 |
| Smiles | CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients