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cyclo-(Pro1-Trp-Leu-Thr-Pro2-Gly-Phe)

PubChem CID: 44559452

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Compound Synonyms cyclo-(Pro1-Trp-Leu-Thr-Pro2-Gly-Phe)
Topological Polar Surface Area 222.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 58.0
Isotope Atom Count 0.0
Molecular Complexity 1520.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,9S,15S,18S,21S,24S)-3-benzyl-15-[(1R)-1-hydroxyethyl]-21-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
Nih Violation False
Prediction Hob 0.0
Xlogp 3.0
Is Pains False
Molecular Formula C42H54N8O8
Prediction Swissadme 0.0
Inchi Key GAMOBFCKXWLTIY-SKOSDCFOSA-N
Fcsp3 0.5
Rotatable Bond Count 7.0
Compound Name cyclo-(Pro1-Trp-Leu-Thr-Pro2-Gly-Phe)
Prediction Hob Swissadme 0.0
Exact Mass 798.406
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 798.406
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 798.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -7.43341971034483
Inchi InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)48-36(25(3)51)42(58)50-18-9-15-33(50)39(55)44-23-35(52)45-32(20-26-11-5-4-6-12-26)41(57)49-17-10-16-34(49)40(56)47-31(37(53)46-30)21-27-22-43-29-14-8-7-13-28(27)29/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,55)(H,45,52)(H,46,53)(H,47,56)(H,48,54)/t25-,30+,31+,32+,33+,34+,36+/m1/s1
Smiles C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)O
Defined Bond Stereocenter Count 0.0

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