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Pepstatin A 100mg

CAT: 0628-A14262-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A14262-100Size:100 mg
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CAS Number
26305-03-3

Chemical Information

Pepstatin

Pepstatin A is a pentapeptide isolated from Streptomyces testaceus. It is a potent inhibitor of aspartyl proteases. It has a role as an EC 3.4.23.* (aspartic endopeptidase) inhibitor and a bacterial metabolite. It is a secondary carboxamide and a pentapeptide. It is a conjugate acid of a pepstatin A(1-).

CAS Number26305-03-3
PubChem CID5478883
IUPAC Name(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Molecular FormulaC34H63N5O9
Molecular Weight685.9
XLogP3
Topological Polar Surface Area223
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Heavy Atom Count48
Formal Charge0
Complexity1060
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChI
InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
InChIKey
FAXGPCHRFPCXOO-LXTPJMTPSA-N
Chemical Structure
2D Structure
2D structure of Pepstatin
CAS: 26305-03-3
CID: 5478883
Formula: C34H63N5O9
MW: 685.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.9
XLogP33
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Exact Mass685.46257860
Monoisotopic Mass685.46257860
Topological Polar Surface Area223 Ų
Heavy Atom Count48
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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