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824959-07-1

824959-07-1 | L-Glutamic acid, L-lysyl-L-valyl-L-tryptophyl-L-phenylalanyl-L-phenylalanyl-

CAS No: 824959-07-1 Catalog No: AG005042 MDL No:

Product Description

Catalog Number:
AG005042
Chemical Name:
L-Glutamic acid, L-lysyl-L-valyl-L-tryptophyl-L-phenylalanyl-L-phenylalanyl-
CAS Number:
824959-07-1
Molecular Formula:
C45H58N8O9
Molecular Weight:
854.9902
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
InChI:
InChI=1S/C45H58N8O9/c1-27(2)39(53-40(56)32(47)18-11-12-22-46)44(60)52-37(25-30-26-48-33-19-10-9-17-31(30)33)43(59)51-36(24-29-15-7-4-8-16-29)42(58)50-35(23-28-13-5-3-6-14-28)41(57)49-34(45(61)62)20-21-38(54)55/h3-10,13-17,19,26-27,32,34-37,39,48H,11-12,18,20-25,46-47H2,1-2H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,56)(H,54,55)(H,61,62)/t32-,34-,35-,36-,37-,39-/m0/s1
InChI Key:
DFGVFQCSYFOGHX-ULKWFOHQSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)C(C)C)N

Properties

Complexity:
1490  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
6  
Defined Bond Stereocenter Count:
0
Exact Mass:
854.433g/mol
Formal Charge:
0
Heavy Atom Count:
62  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
10  
Isotope Atom Count:
0
Molecular Weight:
855.006g/mol
Monoisotopic Mass:
854.433g/mol
Rotatable Bond Count:
25  
Topological Polar Surface Area:
288A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.8  

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