N~2~-(8-{[Hydroxy(imino)methoxy]methyl}-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-6-yl)lysine
Basic information
- CAS
31854-16-7- Standard SMILES
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H](CCCCN)C(=O)O)C3=O)N1CC1NC12- InChIKey
NDULSPIEMZBXKN-ZBFYWPHQSA-N- Molecular formula
- C21H29N5O7
- Average molar mass
- 463.5 g/mol
- Monoisotopic mass
- 463.20669828
Names & identifiers
- Preferred name
- N~2~-(8-{[Hydroxy(imino)methoxy]methyl}-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-6-yl)lysine
- IUPAC
- (2S)-6-amino-2-[[8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]hexanoic acid
Names & synonyms
DTXSID80953767N~2~-(8-{[Hydroxy(imino)methoxy]methyl}-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-6-yl)lysineN~2~-(8-{[Hydroxy(imino)methoxy]methyl}-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-6-yl)-L-lysine
Database identifiers
- CAS
31854-16-7- PubChem CID
- 208264
- DTXSID
DTXSID80953767
Properties
Computed structural properties
- XLogP
- -2.8
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 976
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