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796964-42-6

796964-42-6 | L-Alanine, L-histidyl-L-tryptophyl-L-arginyl-L-prolyl-

CAS No: 796964-42-6 Catalog No: AG005799 MDL No:

Product Description

Catalog Number:
AG005799
Chemical Name:
L-Alanine, L-histidyl-L-tryptophyl-L-arginyl-L-prolyl-
CAS Number:
796964-42-6
Molecular Formula:
C31H43N11O6
Molecular Weight:
665.7432
IUPAC Name:
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
InChI:
InChI=1S/C31H43N11O6/c1-17(30(47)48)39-28(45)25-9-5-11-42(25)29(46)23(8-4-10-36-31(33)34)40-27(44)24(12-18-14-37-22-7-3-2-6-20(18)22)41-26(43)21(32)13-19-15-35-16-38-19/h2-3,6-7,14-17,21,23-25,37H,4-5,8-13,32H2,1H3,(H,35,38)(H,39,45)(H,40,44)(H,41,43)(H,47,48)(H4,33,34,36)/t17-,21-,23-,24-,25-/m0/s1
InChI Key:
CKMBJAXKPHBIQQ-FNKBIRPFSA-N
SMILES:
NC(=N)NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)N

Properties

Complexity:
1180  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
665.34g/mol
Formal Charge:
0
Heavy Atom Count:
48  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
9  
Isotope Atom Count:
0
Molecular Weight:
665.756g/mol
Monoisotopic Mass:
665.34g/mol
Rotatable Bond Count:
16  
Topological Polar Surface Area:
280A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.4  

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