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149365-59-3 | 1H-Pyrrole-3-propanoic acid, 2,2'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)bis(methylene)]bis[4-methyl-5-[(phenylmethoxy)carbonyl]-, dimethyl ester (9CI)
CAS No: 149365-59-3 Catalog No: AG001LLT MDL No:
Product Description
Catalog Number:
AG001LLT
Chemical Name:
1H-Pyrrole-3-propanoic acid, 2,2'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)bis(methylene)]bis[4-methyl-5-[(phenylmethoxy)carbonyl]-, dimethyl ester (9CI)
CAS Number:
149365-59-3
Molecular Formula:
C44H51N3O8
Molecular Weight:
749.8910
IUPAC Name:
benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
InChI:
InChI=1S/C44H51N3O8/c1-7-31-32(8-2)36(24-38-34(20-22-40(49)53-6)28(4)42(47-38)44(51)55-26-30-17-13-10-14-18-30)45-35(31)23-37-33(19-21-39(48)52-5)27(3)41(46-37)43(50)54-25-29-15-11-9-12-16-29/h9-18,45-47H,7-8,19-26H2,1-6H3
InChI Key:
JALCMIKHVMIZKG-UHFFFAOYSA-N
SMILES:
COC(=O)CCc1c(Cc2[nH]c(c(c2CC)CC)Cc2[nH]c(c(c2CCC(=O)OC)C)C(=O)OCc2ccccc2)[nH]c(c1C)C(=O)OCc1ccccc1
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
749.368g/mol
Formal Charge:
0
Heavy Atom Count:
55
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
749.905g/mol
Monoisotopic Mass:
749.368g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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