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cyclo[Ile-Ser-Phe-Val-Pro-Trp-Pro]

PubChem CID: 44249909

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Compound Synonyms CHEMBL3120660
Topological Polar Surface Area 222.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 60.0
Isotope Atom Count 0.0
Molecular Complexity 1570.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-21-[(2S)-butan-2-yl]-18-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-12-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
Prediction Hob 0.0
Xlogp 3.9
Molecular Formula C44H58N8O8
Prediction Swissadme 0.0
Inchi Key DZYDXFXOBITZHV-MYFVKIJRSA-N
Fcsp3 0.5227272727272727
Logs -3.816
Rotatable Bond Count 8.0
Logd 3.474
Compound Name cyclo[Ile-Ser-Phe-Val-Pro-Trp-Pro]
Prediction Hob Swissadme 0.0
Exact Mass 826.438
Formal Charge 0.0
Monoisotopic Mass 826.438
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 827.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -8.1208752
Inchi InChI=1S/C44H58N8O8/c1-5-26(4)37-42(58)48-33(24-53)39(55)46-31(21-27-13-7-6-8-14-27)38(54)49-36(25(2)3)44(60)52-20-12-17-34(52)40(56)47-32(22-28-23-45-30-16-10-9-15-29(28)30)43(59)51-19-11-18-35(51)41(57)50-37/h6-10,13-16,23,25-26,31-37,45,53H,5,11-12,17-22,24H2,1-4H3,(H,46,55)(H,47,56)(H,48,58)(H,49,54)(H,50,57)/t26-,31-,32-,33-,34-,35-,36-,37-/m0/s1
Smiles CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)CC4=CNC5=CC=CC=C54)C(C)C)CC6=CC=CC=C6)CO
Nring 6.0
Defined Bond Stereocenter Count 0.0

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