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Omapatrilat 10mg

CAT: 0628-A21059-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A21059-10Size:10 mg
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CAS Number
167305-00-2

Chemical Information

Omapatrilat

Omapatrilat is a dipeptide.

CAS Number167305-00-2
PubChem CID656629
IUPAC Name(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
Molecular FormulaC19H24N2O4S2
Molecular Weight408.5
XLogP2.8
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity568
SMILES
C1C[C@H](N2[C@H](C1)SCC[C@@H](C2=O)NC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O
InChI
InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
InChIKey
LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Chemical Structure
2D Structure
2D structure of Omapatrilat
CAS: 167305-00-2
CID: 656629
Formula: C19H24N2O4S2
MW: 408.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.5
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass408.11774960
Monoisotopic Mass408.11774960
Topological Polar Surface Area113 Ų
Heavy Atom Count27
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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