Acetylpepstatin
Basic information
- CAS
28575-34-0- Standard SMILES
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C- InChIKey
WKYBEGDEGRCZNF-LBTYKNIQSA-N- Molecular formula
- C31H57N5O9
- Average molar mass
- 643.8 g/mol
- Monoisotopic mass
- 643.41562841
Overview
Acetylpepstatin has been reported in Streptomyces with data available.
Names & identifiers
- Preferred name
- Acetylpepstatin
- IUPAC
- (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoic acid
- English name
- ACETYL-PEPSTATIN
- Molecular formula
- C31H57N5O9
- Molecular weight
- 643.81
Names & synonyms
Acetylpepstatin28575-34-0MFCD00214071(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoic acid(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoic acidPepstatin AcPepstatin A (acetate)Pepsidin CPepsidine C5hvpC31H57N5O9S-PI
Show more names
AC-VAL-VAL-STA-ALA-STA-OHAids080613Aids-080613Ac-PepstainAC-PEPSTATINACETYL-PEPSTATINPepstatin acetatePEPSTATIN, ACETYL-N-Acetyl-PepstatinAC-VAL-VAL-STA-ALA-STA
S-PI (pepsin inhibitor)CHEMBL301728orb1701554SCHEMBL10777706DTXSID70182781Pepsin inhibitor S-PI-D (8CI)HY-P1436BDBM50368642
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 223 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 20
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,000
Physicochemical properties
- storage temp.
- 20 °C · −20°C
- solubility
- Soluble in DMSO
- form
- Solid
- color
- White to Off-white
- InChIKey
- WKYBEGDEGRCZNF-AHXZNPHMNA-N
- SMILES
- [C@H](CC(C)C)([C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C |&1:0,5,11,16,21,30,37,r|
- UNSPSC Code
- 12352202 · 12352202
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- WGK Germany
- 3 · 3
- HS Code
- 2924190090 · 2924190090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 2924190090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
UsesAcetyl Pepstatin is an HIV-1 protease inhibitor.
General DescriptionAn aspartyl protease inhibitor that acts as an effective inhibitor of HIV-1 proteinase (Ki = 20 nM at pH 4.7) and HIV-2 proteinase (Ki = 5 nM at pH 4.7).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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