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168478-75-9 | L-Phenylalaninamide, L-alanylglycyl-L-prolyl-N-(4-nitrophenyl)- (9CI)
CAS No: 168478-75-9 Catalog No: AG001Y35 MDL No:
Product Description
Catalog Number:
AG001Y35
Chemical Name:
L-Phenylalaninamide, L-alanylglycyl-L-prolyl-N-(4-nitrophenyl)- (9CI)
CAS Number:
168478-75-9
Molecular Formula:
C25H30N6O6
Molecular Weight:
510.5423
IUPAC Name:
(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
InChI:
InChI=1S/C25H30N6O6/c1-16(26)23(33)27-15-22(32)30-13-5-8-21(30)25(35)29-20(14-17-6-3-2-4-7-17)24(34)28-18-9-11-19(12-10-18)31(36)37/h2-4,6-7,9-12,16,20-21H,5,8,13-15,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)/t16-,20-,21-/m0/s1
InChI Key:
MQIQXKVTHFULCE-NDXORKPFSA-N
SMILES:
O=C([C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)C)Nc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
834
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
510.223g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
510.551g/mol
Monoisotopic Mass:
510.223g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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