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Bortezomib Impurity 87

CAT: 1299-RM-B201487-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B201487-04Size:100 mg
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CAS Number
1375004-39-9
Synonyms
N- ((R) -1- (((R) -3-methyl-1- ((3aS,4S,6S,7aR) -3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl) butyl) amino) -1-oxo-3-phenylpropan-2-yl) pyrazine-2-carboxamide
Molecular Formula
C29H39BN4O4
Molecular Weight
518.47
Target Alternative Name
Bortezomib
Product Name Synonym
N- ((R) -1- (((R) -3-methyl-1- ((3aS,4S,6S,7aR) -3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl) butyl) amino) -1-oxo-3-phenylpropan-2-yl) pyrazine-2-carboxamide

Chemical Information

Bortezomib impurity 87
CAS Number1375004-39-9
PubChem CID176474512
IUPAC NameN-[(2R)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
Molecular FormulaC29H39BN4O4
Molecular Weight518.5
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity866
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C29H39BN4O4/c1-18(2)13-25(30-37-24-16-20-15-23(28(20,3)4)29(24,5)38-30)34-26(35)21(14-19-9-7-6-8-10-19)33-27(36)22-17-31-11-12-32-22/h6-12,17-18,20-21,23-25H,13-16H2,1-5H3,(H,33,36)(H,34,35)/t20-,21+,23-,24+,25-,29-/m0/s1
InChIKey
HZCSTPSWJFWZHP-YDIIXHKDSA-N
Chemical Structure
2D Structure
2D structure of Bortezomib impurity 87
CAS: 1375004-39-9
CID: 176474512
Formula: C29H39BN4O4
MW: 518.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass518.3064359
Monoisotopic Mass518.3064359
Topological Polar Surface Area102 Ų
Heavy Atom Count38
Formal Charge0
Complexity866
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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