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123739-45-7

123739-45-7 | L-Histidinamide, L-tyrosyl-D-methionyl-L-phenylalanyl- (9CI)

CAS No: 123739-45-7 Catalog No: AG000L15 MDL No:

Product Description

Catalog Number:
AG000L15
Chemical Name:
L-Histidinamide, L-tyrosyl-D-methionyl-L-phenylalanyl- (9CI)
CAS Number:
123739-45-7
Molecular Formula:
C29H37N7O5S
Molecular Weight:
595.7130
IUPAC Name:
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[1-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
InChI:
InChI=1S/C29H37N7O5S/c1-42-12-11-23(34-27(39)22(30)13-19-7-9-21(37)10-8-19)28(40)36-25(14-18-5-3-2-4-6-18)29(41)35-24(26(31)38)15-20-16-32-17-33-20/h2-10,16-17,22-25,37H,11-15,30H2,1H3,(H2,31,38)(H,32,33)(H,34,39)(H,35,41)(H,36,40)
InChI Key:
JHSKQQQSAVZWOF-UHFFFAOYSA-N
SMILES:
CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]cn1)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N

Properties

Complexity:
882  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
595.258g/mol
Formal Charge:
0
Heavy Atom Count:
42  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
7  
Isotope Atom Count:
0
Molecular Weight:
595.719g/mol
Monoisotopic Mass:
595.258g/mol
Rotatable Bond Count:
16  
Topological Polar Surface Area:
231A^2
Undefined Atom Stereocenter Count:
4  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  

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