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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0201-1190201130-262a7a7c1b8d532236bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-6392521000-6b28f788415a39bc0eee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-054k-3070900012-70e0ca00a9b0d681373c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r7-1490200020-0479c5a346dc4b667a41
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-6491370207-379f7ee6888c6e178aab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002g-3931600036-66c7c37f69e8db48d209
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-333.04745
predicted
DeepCCS 1.0 (2019)
[M+H]+334.7037
predicted
DeepCCS 1.0 (2019)
[M+Na]+340.86057
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0215 mg/mLALOGPS
logP1.36ALOGPS
logP-2.7Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.49Chemaxon
pKa (Strongest Basic)11.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count17Chemaxon
Hydrogen Donor Count16Chemaxon
Polar Surface Area460.85 Å2Chemaxon
Rotatable Bond Count33Chemaxon
Refractivity350.43 m3·mol-1Chemaxon
Polarizability134.72 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon