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H 189

CAT: 0931-T32037-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T32037-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
90145-64-5
Target
Others
Related Pathways
Others
Bioactivity
H 189 is a decapeptide analog of human renin substrate with statine replacing leucine.
Smiles
C([C@H](CC1=CN=CN1)NC(=O)[C@@H]2CCCN2)(=O)N3[C@H](C(N[C@@H](CC4=CC=CC=C4)C(N[C@@H](CC5=CN=CN5)C(N[C@H]([C@H](CC(N[C@H](C(N[C@H](C(N[C@@H](CC6=CN=CN6)C(N[C@@H](CCCCN)C(O)=O)=O)=O)[C@H](CC)C)=O)C(C)C)=O)O)CC(C)C)=O)=O)=O)CCC3
Molecular Formula
C62H93N17O12
Molecular Weight
1268.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H 189

decapeptide analog of human renin substrate with statine replacing leucine; RN given refers to (S-R*,R*)-isomer

CAS Number90145-64-5
PubChem CID146136
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
Molecular FormulaC62H93N17O12
Molecular Weight1268.5
XLogP-0.8
Topological Polar Surface Area435
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count17
Rotatable Bond Count37
Heavy Atom Count91
Formal Charge0
Complexity2400
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCCN6)O
InChI
InChI=1S/C62H93N17O12/c1-7-37(6)53(60(88)75-47(26-40-30-65-33-69-40)56(84)71-43(62(90)91)17-11-12-20-63)78-59(87)52(36(4)5)77-51(81)28-50(80)44(23-35(2)3)72-57(85)46(25-39-29-64-32-68-39)73-55(83)45(24-38-15-9-8-10-16-38)74-58(86)49-19-14-22-79(49)61(89)48(27-41-31-66-34-70-41)76-54(82)42-18-13-21-67-42/h8-10,15-16,29-37,42-50,52-53,67,80H,7,11-14,17-28,63H2,1-6H3,(H,64,68)(H,65,69)(H,66,70)(H,71,84)(H,72,85)(H,73,83)(H,74,86)(H,75,88)(H,76,82)(H,77,81)(H,78,87)(H,90,91)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,52-,53-/m0/s1
InChIKey
PZJOKAFPZVCZBJ-DJQQXEBLSA-N
Chemical Structure
2D Structure
2D structure of H 189
CAS: 90145-64-5
CID: 146136
Formula: C62H93N17O12
MW: 1268.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1268.5
XLogP3-0.8
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count17
Rotatable Bond Count37
Exact Mass1267.71896147
Monoisotopic Mass1267.71896147
Topological Polar Surface Area435 Ų
Heavy Atom Count91
Formal Charge0
Complexity2400
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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