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823233-60-9

823233-60-9 | L-Phenylalanine, L-valyl-L-histidyl-L-arginyl-L-lysyl-L-cysteinyl-

CAS No: 823233-60-9 Catalog No: AG004YRH MDL No:

Product Description

Catalog Number:
AG004YRH
Chemical Name:
L-Phenylalanine, L-valyl-L-histidyl-L-arginyl-L-lysyl-L-cysteinyl-
CAS Number:
823233-60-9
Molecular Formula:
C35H56N12O7S
Molecular Weight:
788.9603
IUPAC Name:
(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
InChI:
InChI=1S/C35H56N12O7S/c1-20(2)28(37)33(52)45-25(16-22-17-40-19-42-22)31(50)44-24(12-8-14-41-35(38)39)29(48)43-23(11-6-7-13-36)30(49)47-27(18-55)32(51)46-26(34(53)54)15-21-9-4-3-5-10-21/h3-5,9-10,17,19-20,23-28,55H,6-8,11-16,18,36-37H2,1-2H3,(H,40,42)(H,43,48)(H,44,50)(H,45,52)(H,46,51)(H,47,49)(H,53,54)(H4,38,39,41)/t23-,24-,25-,26-,27-,28-/m0/s1
InChI Key:
KKWVZUGJWKPKQU-QUQVWLGBSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)Cc1nc[nH]c1)CCCNC(=N)N

Properties

Complexity:
1280  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
6  
Defined Bond Stereocenter Count:
0
Exact Mass:
788.412g/mol
Formal Charge:
0
Heavy Atom Count:
55  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
12  
Isotope Atom Count:
0
Molecular Weight:
788.97g/mol
Monoisotopic Mass:
788.412g/mol
Rotatable Bond Count:
25  
Topological Polar Surface Area:
329A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.5  

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