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131948-41-9 | L-Tyrosinamide, (4R)-4-hydroxy-1-(1H-indol-3-ylcarbonyl)-L-prolyl-N-methyl-N-(phenylmethyl)- (9CI)
CAS No: 131948-41-9 Catalog No: AG000ZXW MDL No:
Product Description
Catalog Number:
AG000ZXW
Chemical Name:
L-Tyrosinamide, (4R)-4-hydroxy-1-(1H-indol-3-ylcarbonyl)-L-prolyl-N-methyl-N-(phenylmethyl)- (9CI)
CAS Number:
131948-41-9
Molecular Formula:
C31H32N4O5
Molecular Weight:
540.6096
IUPAC Name:
N-[1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
InChI:
InChI=1S/C31H32N4O5/c1-34(18-21-7-3-2-4-8-21)31(40)27(15-20-11-13-22(36)14-12-20)33-29(38)28-16-23(37)19-35(28)30(39)25-17-32-26-10-6-5-9-24(25)26/h2-14,17,23,27-28,32,36-37H,15-16,18-19H2,1H3,(H,33,38)
InChI Key:
QSMCGYTYMZQZDQ-UHFFFAOYSA-N
SMILES:
O[C@@H]1C[C@H](N(C1)C(=O)c1c[nH]c2c1cccc2)C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc(cc1)O
Properties
Complexity:
887
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
540.237g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
540.62g/mol
Monoisotopic Mass:
540.237g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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