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855433-09-9

855433-09-9 | L-Asparagine, L-asparaginyl-L-seryl-L-tryptophyl-L-methionyl-

CAS No: 855433-09-9 Catalog No: AG004UQX MDL No:

Product Description

Catalog Number:
AG004UQX
Chemical Name:
L-Asparagine, L-asparaginyl-L-seryl-L-tryptophyl-L-methionyl-
CAS Number:
855433-09-9
Molecular Formula:
C27H38N8O9S
Molecular Weight:
650.7038
IUPAC Name:
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
InChI:
InChI=1S/C27H38N8O9S/c1-45-7-6-17(24(40)34-19(27(43)44)10-22(30)38)32-25(41)18(8-13-11-31-16-5-3-2-4-14(13)16)33-26(42)20(12-36)35-23(39)15(28)9-21(29)37/h2-5,11,15,17-20,31,36H,6-10,12,28H2,1H3,(H2,29,37)(H2,30,38)(H,32,41)(H,33,42)(H,34,40)(H,35,39)(H,43,44)/t15-,17-,18-,19-,20-/m0/s1
InChI Key:
AJPSFYWJRMRPPM-JBDAPHQKSA-N
SMILES:
CSCC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)CO

Properties

Complexity:
1100  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
650.248g/mol
Formal Charge:
0
Heavy Atom Count:
45  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
10  
Isotope Atom Count:
0
Molecular Weight:
650.708g/mol
Monoisotopic Mass:
650.248g/mol
Rotatable Bond Count:
19  
Topological Polar Surface Area:
327A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.3  

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