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127231-45-2 | L-Isoleucine, 1-[(2S,3S)-3-[(N-acetyl-L-seryl-L-leucyl-L-asparaginyl)amino]-2-hydroxy-4-phenylbutyl]-L-prolyl-, methyl ester (9CI)
CAS No: 127231-45-2 Catalog No: AG000WS6 MDL No:
Product Description
Catalog Number:
AG000WS6
Chemical Name:
L-Isoleucine, 1-[(2S,3S)-3-[(N-acetyl-L-seryl-L-leucyl-L-asparaginyl)amino]-2-hydroxy-4-phenylbutyl]-L-prolyl-, methyl ester (9CI)
CAS Number:
127231-45-2
Molecular Formula:
C37H59N7O10
Molecular Weight:
761.9053
IUPAC Name:
methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
InChI:
InChI=1S/C37H59N7O10/c1-7-22(4)32(37(53)54-6)43-36(52)29-14-11-15-44(29)19-30(47)25(17-24-12-9-8-10-13-24)40-34(50)27(18-31(38)48)42-33(49)26(16-21(2)3)41-35(51)28(20-45)39-23(5)46/h8-10,12-13,21-22,25-30,32,45,47H,7,11,14-20H2,1-6H3,(H2,38,48)(H,39,46)(H,40,50)(H,41,51)(H,42,49)(H,43,52)/t22-,25-,26-,27-,28-,29-,30-,32-/m0/s1
InChI Key:
OZXURBBJHFLDSZ-VLDKAQFRSA-N
SMILES:
CC[C@@H]([C@@H](C(=O)OC)NC(=O)[C@@H]1CCCN1C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CO)CC(C)C)CC(=O)N)Cc1ccccc1)O)C
Properties
Complexity:
1280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
761.432g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
761.918g/mol
Monoisotopic Mass:
761.432g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
259A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
Literature
| Title | Journal |
|---|---|
| An approach to rapid estimation of relative binding affinities of enzyme inhibitors: application to peptidomimetic inhibitors of the human immunodeficiency virus type 1 protease. | Journal of medicinal chemistry 19960202 |
| Hydroxyethylamine analogues of the p17/p24 substrate cleavage site are tight-binding inhibitors of HIV protease. | Journal of medicinal chemistry 19900501 |
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