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141363-42-0

141363-42-0 | L-Lysine, N2-[N2-[N-[N2-(N2-L-lysyl-L-arginyl)-L-arginyl]-L-phenylalanyl]-L-lysyl]- (9CI)

CAS No: 141363-42-0 Catalog No: AG001GA5 MDL No:

Product Description

Catalog Number:
AG001GA5
Chemical Name:
L-Lysine, N2-[N2-[N-[N2-(N2-L-lysyl-L-arginyl)-L-arginyl]-L-phenylalanyl]-L-lysyl]- (9CI)
CAS Number:
141363-42-0
Molecular Formula:
C39H71N15O7
Molecular Weight:
862.0773
IUPAC Name:
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoic acid
InChI:
InChI=1S/C39H71N15O7/c40-19-7-4-14-26(43)32(55)50-28(17-10-22-48-38(44)45)33(56)51-29(18-11-23-49-39(46)47)35(58)54-31(24-25-12-2-1-3-13-25)36(59)52-27(15-5-8-20-41)34(57)53-30(37(60)61)16-6-9-21-42/h1-3,12-13,26-31H,4-11,14-24,40-43H2,(H,50,55)(H,51,56)(H,52,59)(H,53,57)(H,54,58)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t26-,27-,28-,29-,30-,31-/m0/s1
InChI Key:
DIQJFAIJAGXALW-HPMAGDRPSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CCCNC(=N)N)CCCNC(=N)N)Cc1ccccc1

Properties

Complexity:
1390  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
6  
Defined Bond Stereocenter Count:
0
Exact Mass:
861.566g/mol
Formal Charge:
0
Heavy Atom Count:
61  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
14  
Isotope Atom Count:
0
Molecular Weight:
862.095g/mol
Monoisotopic Mass:
861.566g/mol
Rotatable Bond Count:
33  
Topological Polar Surface Area:
416A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.8  

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