Metabolite Histrelin metabolite
- Name
- Histrelin metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 1295.474
Monoisotopic: 1294.635960152 - Chemical Formula
- C64H82N18O12
- InChI Key
- PDXXPSWZTPFSFX-OERHGNRQSA-N
- InChI
- InChI=1S/C64H82N18O12/c1-36(2)24-47(57(88)74-46(14-8-22-69-64(66)67)63(94)82-23-9-15-53(82)55(65)86)75-61(92)51(28-41-32-81(35-72-41)31-38-10-4-3-5-11-38)79-58(89)48(25-37-16-18-42(84)19-17-37)76-62(93)52(33-83)80-59(90)49(26-39-29-70-44-13-7-6-12-43(39)44)77-60(91)50(27-40-30-68-34-71-40)78-56(87)45-20-21-54(85)73-45/h3-7,10-13,16-19,29-30,32,34-36,45-53,70,83-84H,8-9,14-15,20-28,31,33H2,1-2H3,(H2,65,86)(H,68,71)(H,73,85)(H,74,88)(H,75,92)(H,76,93)(H,77,91)(H,78,87)(H,79,89)(H,80,90)(H4,66,67,69)/t45-,46-,47-,48-,49-,50-,51+,52-,53-/m0/s1
- IUPAC Name
- (2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(1-benzyl-1H-imidazol-4-yl)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide
- SMILES
- CC(C)C[C@H](NC(=O)[C@@H](CC1=CN(CC2=CC=CC=C2)C=N1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O
- Reactions
- Histrelin Histrelin metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 333.04745 predictedDeepCCS 1.0 (2019) [M+H]+ 334.7037 predictedDeepCCS 1.0 (2019) [M+Na]+ 340.86057 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0215 mg/mL ALOGPS logP 1.36 ALOGPS logP -2.7 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.49 Chemaxon pKa (Strongest Basic) 11.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 16 Chemaxon Polar Surface Area 460.85 Å2 Chemaxon Rotatable Bond Count 33 Chemaxon Refractivity 350.43 m3·mol-1 Chemaxon Polarizability 134.72 Å3 Chemaxon Number of Rings 8 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon