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CH 66

CAT: 0931-T25233Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25233Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
139890-66-7
Target
Others
Related Pathways
Others
Bioactivity
CH 66 is an inhibitor of renin.
Smiles
C([C@H](CC1=CN=CN1)NC(C(C)(C)C)=O)(=O)N2[C@H](C(N[C@@H](CC3=CC=CC=C3)C(NC(C(N[C@H](C(N[C@@H](CC4=CC=C(O)C=C4)C(N[C@@H](CC5=CC=C(O)C=C5)C(N[C@H](C(N)=O)CO)=O)=O)=O)CC(C)C)O)CC(C)C)=O)=O)CCC2
Molecular Formula
C58H81N11O12
Molecular Weight
1124.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CH 66

a renin inhibitor

CAS Number139890-66-7
PubChem CID132260
IUPAC Name(2S)-N-[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
Molecular FormulaC58H81N11O12
Molecular Weight1124.3
XLogP4
Topological Polar Surface Area360
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count14
Rotatable Bond Count30
Heavy Atom Count81
Formal Charge0
Complexity2060
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N)NC(C(CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)NC(=O)C(C)(C)C)O
InChI
InChI=1S/C58H81N11O12/c1-33(2)24-41(63-53(77)45(26-35-12-9-8-10-13-35)66-55(79)48-14-11-23-69(48)56(80)46(29-38-30-60-32-61-38)68-57(81)58(5,6)7)50(74)62-42(25-34(3)4)51(75)64-43(27-36-15-19-39(71)20-16-36)52(76)65-44(28-37-17-21-40(72)22-18-37)54(78)67-47(31-70)49(59)73/h8-10,12-13,15-22,30,32-34,41-48,50,62,70-72,74H,11,14,23-29,31H2,1-7H3,(H2,59,73)(H,60,61)(H,63,77)(H,64,75)(H,65,76)(H,66,79)(H,67,78)(H,68,81)/t41?,42-,43-,44-,45-,46-,47-,48-,50?/m0/s1
InChIKey
IOODFRUCBCPLAP-WRPOBCEFSA-N
Chemical Structure
2D Structure
2D structure of CH 66
CAS: 139890-66-7
CID: 132260
Formula: C58H81N11O12
MW: 1124.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1124.3
XLogP34
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count14
Rotatable Bond Count30
Exact Mass1123.60661706
Monoisotopic Mass1123.60661706
Topological Polar Surface Area360 Ų
Heavy Atom Count81
Formal Charge0
Complexity2060
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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