H-Ala-Arg-Cys(1)-Cys(2)-Leu-Val-Met-Pro-Val-Pro-Pro-Phe-Ala-Cys(1)-Val-Lys-Phe-Cys(2)-Ser-OH
PubChem CID: 127041382
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| Compound Synonyms | CHEMBL3739770 |
|---|---|
| Topological Polar Surface Area | 795.0 |
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 141.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S)-2-[[(1R,4S,7S,10S,16S,22S,25S,31S,34S,37S,40R,45R,48S,51S,54S,61R)-51-(4-aminobutyl)-61-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7,48-dibenzyl-4-methyl-37-(2-methylpropyl)-31-(2-methylsulfanylethyl)-3,6,9,15,21,24,30,33,36,39,47,50,53,56,62-pentadecaoxo-22,34,54-tri(propan-2-yl)-42,43,58,59-tetrathia-2,5,8,14,20,23,29,32,35,38,46,49,52,55,63-pentadecazapentacyclo[38.16.7.010,14.016,20.025,29]trihexacontane-45-carbonyl]amino]-3-hydroxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C92H143N23O21S5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHRQRIQOJKHFMX-VLYLUYETSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -2.877 |
| Rotatable Bond Count | 29.0 |
| Logd | 1.311 |
| Compound Name | H-Ala-Arg-Cys(1)-Cys(2)-Leu-Val-Met-Pro-Val-Pro-Pro-Phe-Ala-Cys(1)-Val-Lys-Phe-Cys(2)-Ser-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2065.94 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2065.94 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 2067.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.466890923404256 |
| Inchi | InChI=1S/C92H143N23O21S5/c1-48(2)40-59-79(123)110-71(50(5)6)87(131)101-58(33-39-137-11)88(132)113-36-21-31-68(113)85(129)112-72(51(7)8)90(134)115-38-23-32-69(115)89(133)114-37-22-30-67(114)84(128)104-60(41-54-24-14-12-15-25-54)77(121)98-53(10)74(118)106-66-47-141-140-46-65(107-76(120)57(99-73(117)52(9)94)29-20-35-97-92(95)96)82(126)109-63(80(124)102-59)44-138-139-45-64(81(125)105-62(43-116)91(135)136)108-78(122)61(42-55-26-16-13-17-27-55)103-75(119)56(28-18-19-34-93)100-86(130)70(49(3)4)111-83(66)127/h12-17,24-27,48-53,56-72,116H,18-23,28-47,93-94H2,1-11H3,(H,98,121)(H,99,117)(H,100,130)(H,101,131)(H,102,124)(H,103,119)(H,104,128)(H,105,125)(H,106,118)(H,107,120)(H,108,122)(H,109,126)(H,110,123)(H,111,127)(H,112,129)(H,135,136)(H4,95,96,97)/t52-,53-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C(C)C)CCCCN)CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N1)CC7=CC=CC=C7)C(C)C)CCSC)C(C)C)CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients