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145702-79-0

145702-79-0 | L-Arginine, L-tyrosyl-L-alanyl-L-alanyl-L-alanyl-L-leucyl-L-lysyl-L-leucyl-L-alanyl- (9CI)

CAS No: 145702-79-0 Catalog No: AG001DBN MDL No:

Product Description

Catalog Number:
AG001DBN
Chemical Name:
L-Arginine, L-tyrosyl-L-alanyl-L-alanyl-L-alanyl-L-leucyl-L-lysyl-L-leucyl-L-alanyl- (9CI)
CAS Number:
145702-79-0
Molecular Formula:
C45H77N13O11
Molecular Weight:
976.1734
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
InChI:
InChI=1S/C45H77N13O11/c1-23(2)20-34(42(66)54-28(8)38(62)56-33(44(68)69)13-11-19-50-45(48)49)58-41(65)32(12-9-10-18-46)55-43(67)35(21-24(3)4)57-39(63)27(7)52-36(60)25(5)51-37(61)26(6)53-40(64)31(47)22-29-14-16-30(59)17-15-29/h14-17,23-28,31-35,59H,9-13,18-22,46-47H2,1-8H3,(H,51,61)(H,52,60)(H,53,64)(H,54,66)(H,55,67)(H,56,62)(H,57,63)(H,58,65)(H,68,69)(H4,48,49,50)/t25-,26-,27-,28-,31-,32-,33-,34-,35-/m0/s1
InChI Key:
BWGXPMUHXXJMQE-QWXVOAEUSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)C)C)CC(C)C

Properties

Complexity:
1740  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
9  
Defined Bond Stereocenter Count:
0
Exact Mass:
975.587g/mol
Formal Charge:
0
Heavy Atom Count:
69  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
14  
Isotope Atom Count:
0
Molecular Weight:
976.191g/mol
Monoisotopic Mass:
975.587g/mol
Rotatable Bond Count:
31  
Topological Polar Surface Area:
407A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.6  

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