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(9aS)-2-[(1S)-1-Methoxycartbonyl-2-phenylethyl]-3-[(2S)-N-benzyloxycarbonylalanyl]-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[2,1-d][1,2,5]triazepine-1,5-dione

View entire compound with spectra: 1 MS (GC)

(9aS)-2-[(1S)-1-Methoxycartbonyl-2-phenylethyl]-3-[(2S)-N-benzyloxycarbonylalanyl]-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[2,1-d][1,2,5]triazepine-1,5-dione
SpectraBase Compound ID 8NBWbHZbVK4
InChI InChI=1S/C28H32N4O7/c1-19(29-28(37)39-18-21-12-7-4-8-13-21)25(34)31-17-24(33)30-15-9-14-22(30)26(35)32(31)23(27(36)38-2)16-20-10-5-3-6-11-20/h3-8,10-13,19,22-23H,9,14-18H2,1-2H3,(H,29,37)/t19?,22-,23-/m0/s1
InChIKey COWVVPOPVCZHNB-MXQSGTKOSA-N
Mol Weight 536.6 g/mol
Molecular Formula C28H32N4O7
Exact Mass 536.227099 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5E2IGEJ5PM
Name (9aS)-2-[(1S)-1-Methoxycartbonyl-2-phenylethyl]-3-[(2S)-N-benzyloxycarbonylalanyl]-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[2,1-d][1,2,5]triazepine-1,5-dione
Alternate Name(s) Methyl (2S)-2-((9aS)-3-(2-{[(benzyloxy)carbonyl]amino}propanoyl)-1,5-dioxohexahydro-1H-pyrrolo[2,1-d][1,2,5]triazepin-2(3H)-yl)-3-phenylpropanoate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H32N4O7
InChI InChI=1S/C28H32N4O7/c1-19(29-28(37)39-18-21-12-7-4-8-13-21)25(34)31-17-24(33)30-15-9-14-22(30)26(35)32(31)23(27(36)38-2)16-20-10-5-3-6-11-20/h3-8,10-13,19,22-23H,9,14-18H2,1-2H3,(H,29,37)/t19?,22-,23-/m0/s1
InChIKey COWVVPOPVCZHNB-MXQSGTKOSA-N
Molecular Weight 536.585 g/mol
SMILES N(C(=O)OCc1ccccc1)C(C(N1N(C([C@]2(N(CCC2)C(C1)=O)[H])=O)[C@](C(=O)OC)(Cc1ccccc1)[H])=O)C
SPLASH splash10-006x-8900000000-babc48a542aaebef78a5
Source of Spectrum KC-0-2310-30
Wiley ID 823032