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149309-75-1

149309-75-1 | L-Glutamic acid, N-[N-[N-[N2-(N2-L-threonyl-L-lysyl)-L-glutaminyl]-L-α-glutamyl]-L-leucyl]- (9CI)

CAS No: 149309-75-1 Catalog No: AG001LJY MDL No:

Product Description

Catalog Number:
AG001LJY
Chemical Name:
L-Glutamic acid, N-[N-[N-[N2-(N2-L-threonyl-L-lysyl)-L-glutaminyl]-L-α-glutamyl]-L-leucyl]- (9CI)
CAS Number:
149309-75-1
Molecular Formula:
C31H54N8O13
Molecular Weight:
746.8063
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
InChI:
InChI=1S/C31H55N9O12/c1-15(2)14-21(29(49)39-20(31(51)52)9-12-24(44)45)40-28(48)19(8-11-23(34)43)37-27(47)18(7-10-22(33)42)36-26(46)17(6-4-5-13-32)38-30(50)25(35)16(3)41/h15-21,25,41H,4-14,32,35H2,1-3H3,(H2,33,42)(H2,34,43)(H,36,46)(H,37,47)(H,38,50)(H,39,49)(H,40,48)(H,44,45)(H,51,52)/t16-,17+,18+,19+,20+,21+,25+/m1/s1
InChI Key:
QWNLTWMGJRGWAG-ZZSRRFTASA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(C)C)CCC(=O)O)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)N

Properties

Complexity:
1270  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
0
Exact Mass:
745.397g/mol
Formal Charge:
0
Heavy Atom Count:
52  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
12  
Isotope Atom Count:
0
Molecular Weight:
745.832g/mol
Monoisotopic Mass:
745.397g/mol
Rotatable Bond Count:
27  
Topological Polar Surface Area:
379A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-8.9  

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