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123951-78-0 | L-Threoninamide, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl- (9CI)
CAS No: 123951-78-0 Catalog No: AG000LA4 MDL No:
Product Description
Catalog Number:
AG000LA4
Chemical Name:
L-Threoninamide, L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl- (9CI)
CAS Number:
123951-78-0
Molecular Formula:
C25H39N7O10
Molecular Weight:
597.6181
IUPAC Name:
(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanediamide
InChI:
InChI=1S/C25H39N7O10/c1-10(33)18(27)24(41)32-20(12(3)35)25(42)30-16(9-17(26)37)22(39)29-15(8-13-4-6-14(36)7-5-13)23(40)31-19(11(2)34)21(28)38/h4-7,10-12,15-16,18-20,33-36H,8-9,27H2,1-3H3,(H2,26,37)(H2,28,38)(H,29,39)(H,30,42)(H,31,40)(H,32,41)/t10-,11-,12-,15+,16+,18+,19+,20+/m1/s1
InChI Key:
BDGWHPWCTQJJRX-CPXLMRBJSA-N
SMILES:
NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)Cc1ccc(cc1)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)N
Properties
Complexity:
975
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
597.276g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
597.626g/mol
Monoisotopic Mass:
597.276g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
310A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.5
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of peptide T-related pentapeptides. | Arzneimittel-Forschung 19890801 |
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