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TAK-700 (Orteronel) 10mg

CAT: 0628-A13515-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A13515-10Size:10 mg
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CAS Number
426219-53-6

Chemical Information

TAK-700(salt)
CAS Number426219-53-6
PubChem CID66577005
IUPAC Name(2S,3S)-4-anilino-2,3-dihydroxy-4-oxobutanoic acid;6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamide
Molecular FormulaC28H28N4O7
Molecular Weight532.5
Topological Polar Surface Area174
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity733
SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O.C1=CC=C(C=C1)NC(=O)[C@H]([C@@H](C(=O)O)O)O
InChI
InChI=1S/C18H17N3O2.C10H11NO5/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21;12-7(8(13)10(15)16)9(14)11-6-4-2-1-3-5-6/h2-5,8-11,23H,6-7H2,1H3,(H,19,22);1-5,7-8,12-13H,(H,11,14)(H,15,16)/t;7-,8-/m.0/s1
InChIKey
BJFCREFPYFGAOP-WFVMVMIPSA-N
Chemical Structure
2D Structure
2D structure of TAK-700(salt)
CAS: 426219-53-6
CID: 66577005
Formula: C28H28N4O7
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass532.19579924
Monoisotopic Mass532.19579924
Topological Polar Surface Area174 Ų
Heavy Atom Count39
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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