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189374-36-5 | L-Valinamide, L-tyrosyl-D-asparaginylglycyl-L-phenylalanyl- (9CI)
CAS No: 189374-36-5 Catalog No: AG002DM4 MDL No:
Product Description
Catalog Number:
AG002DM4
Chemical Name:
L-Valinamide, L-tyrosyl-D-asparaginylglycyl-L-phenylalanyl- (9CI)
CAS Number:
189374-36-5
Molecular Formula:
C29H39N7O7
Molecular Weight:
597.6627
IUPAC Name:
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]butanediamide
InChI:
InChI=1S/C29H39N7O7/c1-16(2)25(26(32)40)36-29(43)21(13-17-6-4-3-5-7-17)34-24(39)15-33-28(42)22(14-23(31)38)35-27(41)20(30)12-18-8-10-19(37)11-9-18/h3-11,16,20-22,25,37H,12-15,30H2,1-2H3,(H2,31,38)(H2,32,40)(H,33,42)(H,34,39)(H,35,41)(H,36,43)/t20-,21-,22+,25-/m0/s1
InChI Key:
YVDFUMWUHWIPJS-FUCAVZNHSA-N
SMILES:
NC(=O)C[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N
Properties
Complexity:
978
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
597.291g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
597.673g/mol
Monoisotopic Mass:
597.291g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
249A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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