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Anthranilyl-HIV Protease Substrate

CAT: 0121-4030748.0005Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0121-4030748.0005Size:5 mg
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CAS Number
133233-38-2
Specifications
H-2992.0005
Sequence
Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH₂
Molecular Formula
C₄₃H₆₅N₁₃O₁₁
Molecular Weight
940.07
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[(2-aminobenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CAS Number133233-38-2
PubChem CID457124
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[(2-aminobenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Molecular FormulaC43H65N13O11
Molecular Weight940.1
XLogP0.3
Topological Polar Surface Area417
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count13
Rotatable Bond Count28
Heavy Atom Count67
Formal Charge0
Complexity1720
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C2=CC=CC=C2N
InChI
InChI=1S/C43H65N13O11/c1-5-7-13-30(52-41(64)34(23(3)6-2)54-42(65)35(24(4)57)55-37(60)27-11-8-9-12-28(27)44)38(61)53-32(22-25-15-17-26(18-16-25)56(66)67)40(63)51-31(19-20-33(45)58)39(62)50-29(36(46)59)14-10-21-49-43(47)48/h8-9,11-12,15-18,23-24,29-32,34-35,57H,5-7,10,13-14,19-22,44H2,1-4H3,(H2,45,58)(H2,46,59)(H,50,62)(H,51,63)(H,52,64)(H,53,61)(H,54,65)(H,55,60)(H4,47,48,49)/t23-,24+,29-,30-,31-,32-,34-,35-/m0/s1
InChIKey
QIBOWTWGRFTPPW-RSLNUCABSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[(2-aminobenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CAS: 133233-38-2
CID: 457124
Formula: C43H65N13O11
MW: 940.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight940.1
XLogP30.3
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count13
Rotatable Bond Count28
Exact Mass939.49264994
Monoisotopic Mass939.49264994
Topological Polar Surface Area417 Ų
Heavy Atom Count67
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FA108838-01Anthranilyl-HIV Protease Substrate trifluoroacetate salt
FA108349-01Anthranilyl-HIV Protease Substrate III trifluoroacetate salt
FA108369-01Anthranilyl-HIV Protease Substrate V trifluoroacetate salt
H6000-07F-01HIV-1, Protease substrate, Anthranilyl (Human Immunodeficiency Virus)
MBS659027-01HIV-1, Protease substrate V, Anthranilyl (Human Immunodeficiency Virus-1)
H6000-07E-01HIV-1, Protease substrate VI, Anthranilyl (Human Immunodeficiency Virus-1)
MBS633727-01HIV-1, Protease substrate III, Anthranilyl (Human Immunodeficiency Virus-1)
MBS659785-01HIV-1, Protease substrate IV, Anthranilyl (Human Immunodeficiency Virus-1)
GWB-C535F0HIV Protease Substrate
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