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Trandolapril Related Compound D

CAT: 0926-ZFA88140-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-ZFA88140-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
149881-40-3
Smiles
CCOC (=O) [C@@H] (CCC1=CC=CC=C1) N2[C@H] (C (=O) N3[C@H]4CCCC[C@@H]4C[C@H]3C2=O) C
Molecular Formula
C24H32N2O4
Molecular Weight
412.52 g/mol
Controlled
No

Chemical Information

RU-46178
CAS Number149881-40-3
PubChem CID59762644
IUPAC Nameethyl (2S)-2-[(3S,5aS,9aR,10aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]-4-phenylbutanoate
Molecular FormulaC24H32N2O4
Molecular Weight412.5
XLogP4
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity660
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)N3[C@H]4CCCC[C@@H]4C[C@H]3C2=O)C
InChI
InChI=1S/C24H32N2O4/c1-3-30-24(29)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-19-12-8-7-11-18(19)15-21(26)23(25)28/h4-6,9-10,16,18-21H,3,7-8,11-15H2,1-2H3/t16-,18+,19-,20-,21-/m0/s1
InChIKey
AKUCMKAPHCGRFV-WTNASJBWSA-N
Chemical Structure
2D Structure
2D structure of RU-46178
CAS: 149881-40-3
CID: 59762644
Formula: C24H32N2O4
MW: 412.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass412.23620751
Monoisotopic Mass412.23620751
Topological Polar Surface Area66.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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