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PKSI-527

CAT: 0607-BA6072-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6072-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128837-71-8
Form
A solid
Molecular Formula
C25H32ClN3O4
Molecular Weight
473.99
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

(4-((N-((4-(Aminomethyl)cyclohexyl)(hydroxy)methylidene)phenylalanyl)amino)phenyl)acetic acid--hydrogen chloride (1/1)
CAS Number128837-71-8
PubChem CID3035562
IUPAC Name2-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]phenyl]acetic acid;hydrochloride
Molecular FormulaC25H32ClN3O4
Molecular Weight474.0
Topological Polar Surface Area122
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity619
SMILES
C1CC(CCC1CN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)CC(=O)O.Cl
InChI
InChI=1S/C25H31N3O4.ClH/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30;/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30);1H/t19?,20?,22-;/m0./s1
InChIKey
NAXNMKUKSBHHMP-QCXPCDNBSA-N
Chemical Structure
2D Structure
2D structure of (4-((N-((4-(Aminomethyl)cyclohexyl)(hydroxy)methylidene)phenylalanyl)amino)phenyl)acetic acid--hydrogen chloride (1/1)
CAS: 128837-71-8
CID: 3035562
Formula: C25H32ClN3O4
MW: 474.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass473.2081342
Monoisotopic Mass473.2081342
Topological Polar Surface Area122 Ų
Heavy Atom Count33
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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