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150626-30-5

150626-30-5 | L-Phenylalanine, N-acetyl-L-threonyl-L-valyl-L-seryl-L-phenylalanyl-L-asparaginyl-

CAS No: 150626-30-5 Catalog No: AG001MSC MDL No:

Product Description

Catalog Number:
AG001MSC
Chemical Name:
L-Phenylalanine, N-acetyl-L-threonyl-L-valyl-L-seryl-L-phenylalanyl-L-asparaginyl-
CAS Number:
150626-30-5
Molecular Formula:
C36H49N7O11
Molecular Weight:
755.8146
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C36H49N7O11.C2HF3O2/c1-19(2)29(43-35(52)30(20(3)45)38-21(4)46)34(51)42-27(18-44)33(50)39-24(15-22-11-7-5-8-12-22)31(48)40-25(17-28(37)47)32(49)41-26(36(53)54)16-23-13-9-6-10-14-23;3-2(4,5)1(6)7/h5-14,19-20,24-27,29-30,44-45H,15-18H2,1-4H3,(H2,37,47)(H,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,51)(H,43,52)(H,53,54);(H,6,7)/t20-,24+,25+,26+,27+,29+,30+;/m1./s1
InChI Key:
YCLQVTDXBUPPEK-DNONQONOSA-N
SMILES:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(=O)N)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C

Properties

Complexity:
1400  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
0
Exact Mass:
869.342g/mol
Formal Charge:
0
Heavy Atom Count:
61  
Hydrogen Bond Acceptor Count:
16  
Hydrogen Bond Donor Count:
11  
Isotope Atom Count:
0
Molecular Weight:
869.849g/mol
Monoisotopic Mass:
869.342g/mol
Rotatable Bond Count:
21  
Topological Polar Surface Area:
333A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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