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AGN 210676 50mg

CAT: 0628-A21281-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21281-50Size:50 mg
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CAS Number
910562-15-1

Chemical Information

Simenepag
CAS Number910562-15-1
PubChem CID24759842
IUPAC Name5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
Molecular FormulaC23H29NO5S
Molecular Weight431.5
XLogP3.8
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count30
Formal Charge0
Complexity566
SMILES
CCCCC[C@@H](C1=CC=C(C=C1)N2[C@H](CCC2=O)COCC3=CC=C(S3)C(=O)O)O
InChI
InChI=1S/C23H29NO5S/c1-2-3-4-5-20(25)16-6-8-17(9-7-16)24-18(10-13-22(24)26)14-29-15-19-11-12-21(30-19)23(27)28/h6-9,11-12,18,20,25H,2-5,10,13-15H2,1H3,(H,27,28)/t18-,20+/m1/s1
InChIKey
NGKFLYGSJDSBQC-QUCCMNQESA-N
Chemical Structure
2D Structure
2D structure of Simenepag
CAS: 910562-15-1
CID: 24759842
Formula: C23H29NO5S
MW: 431.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.5
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass431.17664420
Monoisotopic Mass431.17664420
Topological Polar Surface Area115 Ų
Heavy Atom Count30
Formal Charge0
Complexity566
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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