Basic information
- CAS
130507-23-2- Standard SMILES
C/C=C/CC(N[C@H](O)[C@H](CC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(I)c(O)c1)C(=O)NCCCC- InChIKey
SSZRHEYBALQFQR-UHFFFAOYSA-N- Molecular formula
- C43H60IN7O6
- Average molar mass
- 897.9 g/mol
- Monoisotopic mass
- 897.36498
Overview
Bolton-Hunter substituted homostatine analog; structure given in first source
Names & identifiers
- Preferred name
- Sdz 213-776
- IUPAC
- (E)-N-butyl-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-2-[[(2S)-1-[[(2S)-2-[3-(3-hydroxy-4-iodophenyl)propanoylamino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]propyl]amino]hex-4-enamide
- English name
- SDZ 213-776
- Molecular formula
- C43H60IN7O6
- Molecular weight
- 897.9
Names & synonyms
Sdz 213-776130507-23-2Sdz-213-776RefChem:182081(E)-N-butyl-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-2-[[(2S)-1-[[(2S)-2-[3-(3-hydroxy-4-iodophenyl)propanoylamino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]propyl]amino]hex-4-enamideL-Histidinamide, N-[3-(3-hydroxy-4-iodophenyl)-1-oxopropyl]-L-phenylalanyl-N-[2-[[1-[(butylamino)carbonyl]-3-pentenyl]amino]-1-(cyclohexylmethyl)-2-hydroxyethyl]-, [1S-[1R*,2S*(R*)]]- (9CI)N-butyl-2-[[(1R,2R)-3-cyclohexyl-1-hydroxy-2-[[(2S)-1-[[(2S)-2-[3-(3-hydroxy-4-iodophenyl)propanoylamino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]propyl]amino]hex-4-enamide
Database identifiers
- CAS
130507-23-2- PubChem CID
- 6444005
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 23
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,250
Physicochemical properties
- Boiling point
- 1117.8 · 1117.8±65.0 °C(Predicted)
- Density
- 1.332 · 1.332±0.06 g/cm3(Predicted)
- pka
- 8.49 · 8.49±0.10(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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