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U 70714E

CAT: 0931-T26306-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26306-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
114376-16-8
Target
Others
Related Pathways
Others
Bioactivity
U 70714E is a synthetic peptide human renin inhibitor.
Smiles
CC(C)C(NC(=O)C(Cc1ccccc1)NCC(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cn(C=O)c2ccccc12)NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
Molecular Formula
C66H76N12O10
Molecular Weight
1197.408
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

U 70714E

structure given in first source

CAS Number114376-16-8
PubChem CID25092387
IUPAC Name(2S)-1-[(2S)-2-acetamido-3-(1-formylindol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC66H76N12O10
Molecular Weight1197.4
XLogP6
Topological Polar Surface Area321
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count29
Heavy Atom Count88
Formal Charge0
Complexity2300
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC7=CN(C8=CC=CC=C87)C=O)NC(=O)C
InChI
InChI=1S/C66H76N12O10/c1-41(2)59(65(87)73-52(60(67)82)31-46-25-27-50(81)28-26-46)76-61(83)53(32-44-18-9-5-10-19-44)69-37-49(30-43-16-7-4-8-17-43)72-62(84)55(35-48-36-68-39-70-48)74-63(85)54(33-45-20-11-6-12-21-45)75-64(86)58-24-15-29-78(58)66(88)56(71-42(3)80)34-47-38-77(40-79)57-23-14-13-22-51(47)57/h4-14,16-23,25-28,36,38-41,49,52-56,58-59,69,81H,15,24,29-35,37H2,1-3H3,(H2,67,82)(H,68,70)(H,71,80)(H,72,84)(H,73,87)(H,74,85)(H,75,86)(H,76,83)/t49-,52-,53-,54-,55-,56-,58-,59-/m0/s1
InChIKey
FFSCESWJZKPQHE-XVLSDOAMSA-N
Chemical Structure
2D Structure
2D structure of U 70714E
CAS: 114376-16-8
CID: 25092387
Formula: C66H76N12O10
MW: 1197.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1197.4
XLogP36
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count29
Exact Mass1196.58073667
Monoisotopic Mass1196.58073667
Topological Polar Surface Area321 Ų
Heavy Atom Count88
Formal Charge0
Complexity2300
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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