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835872-35-0 | L-Leucine, L-phenylalanyl-L-cysteinyl-L-isoleucylglycyl-L-arginyl-
CAS No: 835872-35-0 Catalog No: AG004YW4 MDL No:
Product Description
Catalog Number:
AG004YW4
Chemical Name:
L-Leucine, L-phenylalanyl-L-cysteinyl-L-isoleucylglycyl-L-arginyl-
CAS Number:
835872-35-0
Molecular Formula:
C32H53N9O7S
Molecular Weight:
707.8843
IUPAC Name:
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
InChI:
InChI=1S/C32H53N9O7S/c1-5-19(4)26(41-29(45)24(17-49)40-27(43)21(33)15-20-10-7-6-8-11-20)30(46)37-16-25(42)38-22(12-9-13-36-32(34)35)28(44)39-23(31(47)48)14-18(2)3/h6-8,10-11,18-19,21-24,26,49H,5,9,12-17,33H2,1-4H3,(H,37,46)(H,38,42)(H,39,44)(H,40,43)(H,41,45)(H,47,48)(H4,34,35,36)/t19-,21-,22-,23-,24-,26-/m0/s1
InChI Key:
LADIUXCZKYKVRR-PSEZLDIXSA-N
SMILES:
CC[C@@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CS)C
Properties
Complexity:
1130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
707.379g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
707.892g/mol
Monoisotopic Mass:
707.379g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
274A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.9
Literature
| Title | Journal |
|---|---|
| Structure-activity relationship studies of permeability modulating peptide AT-1002. | Bioorganic & medicinal chemistry letters 20080815 |
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