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125650-25-1

125650-25-1 | L-Arginine, L-methionyl-L-phenylalanylglycylglycyl-L-alanyl-L-lysyl-L-lysyl- (9CI)

CAS No: 125650-25-1 Catalog No: AG000O9B MDL No:

Product Description

Catalog Number:
AG000O9B
Chemical Name:
L-Arginine, L-methionyl-L-phenylalanylglycylglycyl-L-alanyl-L-lysyl-L-lysyl- (9CI)
CAS Number:
125650-25-1
Molecular Formula:
C39H67N13O9S
Molecular Weight:
894.0960
IUPAC Name:
(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
InChI:
InChI=1S/C39H67N13O9S/c1-24(48-32(54)23-46-31(53)22-47-35(57)30(21-25-11-4-3-5-12-25)52-34(56)26(42)16-20-62-2)33(55)49-27(13-6-8-17-40)36(58)50-28(14-7-9-18-41)37(59)51-29(38(60)61)15-10-19-45-39(43)44/h3-5,11-12,24,26-30H,6-10,13-23,40-42H2,1-2H3,(H,46,53)(H,47,57)(H,48,54)(H,49,55)(H,50,58)(H,51,59)(H,52,56)(H,60,61)(H4,43,44,45)/t24-,26-,27-,28-,29-,30-/m0/s1
InChI Key:
GRSVJEVBPQFFOB-POPCVQDUSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCSC)N)Cc1ccccc1)C

Properties

Complexity:
1460  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
6  
Defined Bond Stereocenter Count:
0
Exact Mass:
893.491g/mol
Formal Charge:
0
Heavy Atom Count:
62  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
13  
Isotope Atom Count:
0
Molecular Weight:
894.107g/mol
Monoisotopic Mass:
893.491g/mol
Rotatable Bond Count:
32  
Topological Polar Surface Area:
409A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5  

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