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BMS-470539 dihydrochloride

CAT: 0127-BUP00483-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00483-01Size:1 mg
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CAS Number
2341796-82-3
Synonyms
BMS470539 dihydrochloride, BMS 470539 dihydrochloride
Purity
=98%
Smiles
CCCC(C1(C2=CC=CC=C2)CCN(CC1)C([C@H](NC([C@@H](N)CC3=CN=CN3C)=O)CC4=CC=C(C=C4)OC)=O)=O.Cl.Cl

Chemical Information

BMS-470539 dihydrochloride
CAS Number2341796-82-3
PubChem CID60210130
IUPAC Name(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(3-methylimidazol-4-yl)propanamide;dihydrochloride
Molecular FormulaC32H43Cl2N5O4
Molecular Weight632.6
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity862
SMILES
CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](CC2=CC=C(C=C2)OC)NC(=O)[C@H](CC3=CN=CN3C)N)C4=CC=CC=C4.Cl.Cl
InChI
InChI=1S/C32H41N5O4.2ClH/c1-4-8-29(38)32(24-9-6-5-7-10-24)15-17-37(18-16-32)31(40)28(19-23-11-13-26(41-3)14-12-23)35-30(39)27(33)20-25-21-34-22-36(25)2;;/h5-7,9-14,21-22,27-28H,4,8,15-20,33H2,1-3H3,(H,35,39);2*1H/t27-,28+;;/m0../s1
InChIKey
DUAOBJHRUKFKIH-YDVFRNEYSA-N
Chemical Structure
2D Structure
2D structure of BMS-470539 dihydrochloride
CAS: 2341796-82-3
CID: 60210130
Formula: C32H43Cl2N5O4
MW: 632.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass631.2692103
Monoisotopic Mass631.2692103
Topological Polar Surface Area120 Ų
Heavy Atom Count43
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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