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828921-15-9 | Carbonic acid, (3R,5S)-5-[[(2-phenylethyl)amino]carbonyl]-3-pyrrolidinyl[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]methyl ester
CAS No: 828921-15-9 Catalog No: AG0054UA MDL No:
Product Description
Catalog Number:
AG0054UA
Chemical Name:
Carbonic acid, (3R,5S)-5-[[(2-phenylethyl)amino]carbonyl]-3-pyrrolidinyl[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]methyl ester
CAS Number:
828921-15-9
Molecular Formula:
C28H35N2O7S2-
Molecular Weight:
575.7167
IUPAC Name:
[[(3R,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]-[2-(3,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]methyl] carbonate
InChI:
InChI=1S/C28H36N2O7S2/c1-34-22-15-20(16-23(35-2)24(22)36-3)28(38-12-7-13-39-28)25(37-27(32)33)19-14-21(30-17-19)26(31)29-11-10-18-8-5-4-6-9-18/h4-6,8-9,15-16,19,21,25,30H,7,10-14,17H2,1-3H3,(H,29,31)(H,32,33)/p-1/t19-,21+,25?/m1/s1
InChI Key:
WAMIBBYZACCMKJ-NHJXTLMQSA-M
SMILES:
COc1cc(cc(c1OC)OC)C1(SCCCS1)C([C@H]1CN[C@@H](C1)C(=O)NCCc1ccccc1)OC(=O)[O-]
Properties
Complexity:
774
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
575.189g/mol
Formal Charge:
-1
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
575.715g/mol
Monoisotopic Mass:
575.189g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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