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212481-66-8 | (2S,3R,4S)-1-[(dibutylcarbamoyl)methyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-dioxaindan-5-yl)pyrrolidine-3-carboxylic acid
CAS No: 212481-66-8 Catalog No: AG01FJ5E MDL No:
Product Description
Catalog Number:
AG01FJ5E
Chemical Name:
(2S,3R,4S)-1-[(dibutylcarbamoyl)methyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-dioxaindan-5-yl)pyrrolidine-3-carboxylic acid
CAS Number:
212481-66-8
Molecular Formula:
C30H48N2O6
Molecular Weight:
532.7119
IUPAC Name:
(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
InChI Key:
OAEWNSKRLBVVBV-QSEAXJEQSA-N
SMILES:
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(CCC)(C)C)C(=O)O)c1cc(OC)c2c(c1)OCO2)CCCC
UNII:
PN03VLW8WV
Properties
Complexity:
753
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
532.351g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
532.722g/mol
Monoisotopic Mass:
532.351g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
88.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Development of a catalytic enantioselective conjugate addition of 1,3-dicarbonyl compounds to nitroalkenes for the synthesis of endothelin-A antagonist ABT-546. Scope, mechanism, and further application to the synthesis of the antidepressant rolipram. | Journal of the American Chemical Society 20021106 |
| Pharmacology of endothelin receptor antagonists ABT-627, ABT-546, A-182086 and A-192621: in vitro studies. | Clinical science (London, England : 1979) 20020801 |
| Pyrrolidine-3-carboxylic acids as endothelin antagonists. 5. Highly selective, potent, and orally active ET(A) antagonists. | Journal of medicinal chemistry 20011108 |
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