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139238-61-2

139238-61-2 | Cyclohexanebutanoic acid, β-[[2-[[2-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-1-oxo-3-phenylpropyl]amino]-1-oxopentyl]amino]-α-hydroxy-, 1-methylethyl ester, [αR-[αR*,βS*[S*(S*)]]]- (9CI)

CAS No: 139238-61-2 Catalog No: AG001AK8 MDL No:

Product Description

Catalog Number:
AG001AK8
Chemical Name:
Cyclohexanebutanoic acid, β-[[2-[[2-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-1-oxo-3-phenylpropyl]amino]-1-oxopentyl]amino]-α-hydroxy-, 1-methylethyl ester, [αR-[αR*,βS*[S*(S*)]]]- (9CI)
CAS Number:
139238-61-2
Molecular Formula:
C35H47N3O6
Molecular Weight:
605.7642
IUPAC Name:
propan-2-yl 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoylamino]butanoate
InChI:
InChI=1S/C35H47N3O6/c1-4-13-28(32(40)37-29(20-24-14-7-5-8-15-24)31(39)35(43)44-23(2)3)36-33(41)30(21-25-16-9-6-10-17-25)38-22-26-18-11-12-19-27(26)34(38)42/h6,9-12,16-19,23-24,28-31,39H,4-5,7-8,13-15,20-22H2,1-3H3,(H,36,41)(H,37,40)
InChI Key:
PXIHYVZAKDAXEW-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)NC(C(C(=O)OC(C)C)O)CC1CCCCC1)NC(=O)C(N1Cc2c(C1=O)cccc2)Cc1ccccc1

Properties

Complexity:
960  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
605.346g/mol
Formal Charge:
0
Heavy Atom Count:
44  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
605.776g/mol
Monoisotopic Mass:
605.346g/mol
Rotatable Bond Count:
15  
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
4  
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2  

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