Basic information
- CAS
325773-89-5- Standard SMILES
COC(=O)C(Cc1cccc(CN)c1)NC(=O)CNC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCC(=O)NC(Cc2cccc(CN)c2)C(=O)OC)NC1=O- InChIKey
NVILYHVSRQAYCI-JVOXHRMMSA-N- Molecular formula
- C34H44N8O10
- Average molar mass
- 724.8 g/mol
- Monoisotopic mass
- 724.31803961
Names & identifiers
- Preferred name
- 3-(3-Aminomethyl-phenyl)-2-[2-(2-{(2S,5R)-5-[({[2-(3-aminomethyl-phenyl)-1-methoxycarbonyl-ethylcarbamoyl]-methyl}-carbamoyl)-methyl]-3,6-dioxo-piperazin-2-yl}-acetylamino)-acetylamino]-propionic acid methyl ester
- IUPAC
- methyl 3-[3-(aminomethyl)phenyl]-2-[[2-[[2-[(2S,5R)-5-[2-[[2-[[3-[3-(aminomethyl)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetyl]amino]propanoate
Names & synonyms
CHEMBL354204DTXSID401103095BDBM501120653-(3-Aminomethyl-phenyl)-2-[2-(2-{(2S,5R)-5-[({[2-(3-aminomethyl-phenyl)-1-methoxycarbonyl-ethylcarbamoyl]-methyl}-carbamoyl)-methyl]-3,6-dioxo-piperazin-2-yl}-acetylamino)-acetylamino]-propionic acid methyl ester325773-89-5Phenylalanine, 1,1a(2)-[[(2R,5S)-3,6-dioxo-2,5-piperazinediyl]bis(1-oxo-2,1-ethanediyl)]bis[glycyl-3-(aminomethyl)-, dimethyl ester
Database identifiers
- CAS
325773-89-5- PubChem CID
- 9853336
- DTXSID
DTXSID401103095- ChEMBL
CHEMBL354204- Nikkaji
- J1.711.861G
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 279 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 20
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,200
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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