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824406-90-8 | L-Phenylalaninamide, D-leucyl-D-alanyl-N-[(3-iodophenyl)methyl]-
CAS No: 824406-90-8 Catalog No: AG0051HG MDL No:
Product Description
Catalog Number:
AG0051HG
Chemical Name:
L-Phenylalaninamide, D-leucyl-D-alanyl-N-[(3-iodophenyl)methyl]-
CAS Number:
824406-90-8
Molecular Formula:
C25H33IN4O3
Molecular Weight:
564.4590
IUPAC Name:
(2R)-2-amino-N-[(2R)-1-[[(2S)-1-[(3-iodophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
InChI:
InChI=1S/C25H33IN4O3/c1-16(2)12-21(27)24(32)29-17(3)23(31)30-22(14-18-8-5-4-6-9-18)25(33)28-15-19-10-7-11-20(26)13-19/h4-11,13,16-17,21-22H,12,14-15,27H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)/t17-,21-,22+/m1/s1
InChI Key:
URJMIHRSRAUYQC-YHYVQYDKSA-N
SMILES:
CC(C[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCc1cccc(c1)I)Cc1ccccc1)C)N)C
Properties
Complexity:
639
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
564.16g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
564.468g/mol
Monoisotopic Mass:
564.16g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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