3-{(2S,5aS,8aR)-1-Methyl-6-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-oxodecahydropyrrolo[3,2-E][1,4]diazepin-2-yl}-N-(2-thienylmethyl)propanamide

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Systematic / IUPAC Name: 3-[(2S,5aS,8aR)-1-Methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-E][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide

ID: Reference8823

Other Names: Pyrrolo[3,2-E]-1,4-diazepine-2-propanamide, decahydro-1-methyl-6-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-oxo-N-(2-thienylmethyl)-, (2S,5aS,8aR)-;
NAT23-391058

Formula: C25H32N6O2S

Spectral Data

3-{(2S,5aS,8aR)-1-Methyl-6-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-oxodecahydropyrrolo[3,2-E][1,4]diazepin-2-yl}-N-(2-thienylmethyl)propanamide mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 2
No. of Spectra 5138
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers FT
Last Modification 3/28/2024 1:27:43 PM
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Identificators

InChI InChI=1S/C25H32N6O2S/c1-29-17(9-10-23(32)26-15-18-6-5-13-34-18)14-27-25(33)24-21(29)11-12-31(24)16-22-28-19-7-3-4-8-20(19)30(22)2/h3-8,13,17,21,24H,9-12,14-16H2,1-2H3,(H,26,32)(H,27,33)/t17-,21+,24-/m0/s1
InChI Key OKDOQYQDGOKGQR-UQJUWTFNSA-N
Canonical SMILES CN1C2CCN(C2C(=O)NCC1CCC(=O)NCC3=CC=CS3)CC4=NC5=CC=CC=C5N4C
CAS
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Other Names Pyrrolo[3,2-E]-1,4-diazepine-2-propanamide, decahydro-1-methyl-6-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-oxo-N-(2-thienylmethyl)-, (2S,5aS,8aR)-;
NAT23-391058

In Other Databases

PubChem 45361027
ChemSpider 21383192