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848350-81-2

848350-81-2 | L-Asparagine, L-phenylalanyl-L-asparaginyl-L-seryl-L-threonyl-L-tyrosyl-

CAS No: 848350-81-2 Catalog No: AG004QTO MDL No:

Product Description

Catalog Number:
AG004QTO
Chemical Name:
L-Asparagine, L-phenylalanyl-L-asparaginyl-L-seryl-L-threonyl-L-tyrosyl-
CAS Number:
848350-81-2
Molecular Formula:
C33H44N8O12
Molecular Weight:
744.7489
IUPAC Name:
(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
InChI:
InChI=1S/C33H44N8O12/c1-16(43)27(32(51)38-21(12-18-7-9-19(44)10-8-18)29(48)39-23(33(52)53)14-26(36)46)41-31(50)24(15-42)40-30(49)22(13-25(35)45)37-28(47)20(34)11-17-5-3-2-4-6-17/h2-10,16,20-24,27,42-44H,11-15,34H2,1H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,51)(H,39,48)(H,40,49)(H,41,50)(H,52,53)/t16-,20+,21+,22+,23+,24+,27+/m1/s1
InChI Key:
IQZGMXSZTZBGOQ-IETUMBNRSA-N
SMILES:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)Cc1ccc(cc1)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(=O)N

Properties

Complexity:
1300  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
0
Exact Mass:
744.308g/mol
Formal Charge:
0
Heavy Atom Count:
53  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
12  
Isotope Atom Count:
0
Molecular Weight:
744.759g/mol
Monoisotopic Mass:
744.308g/mol
Rotatable Bond Count:
21  
Topological Polar Surface Area:
356A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.1  

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