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VU0359595

CAT: 0127-BUP14356-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14356-02Size:5 mg
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CAS Number
1246303-14-9
Synonyms
VU0359595-1, CID-53361951, ML-270
Purity
=98%
Smiles
C[C@@H](CN1CCC(CC1)n1c2ccc(Br)cc2[nH]c1=O)NC(=O)[C@@H]1C[C@H]1c1ccccc1

Chemical Information

(1R,2R)-N-((S)-1-(4-(5-Bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-phenylcyclopropanecarboxamide
CAS Number1246303-14-9
PubChem CID44573131
IUPAC Nametrans-(1R,2R)-N-[(2S)-1-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
Molecular FormulaC25H29BrN4O2
Molecular Weight497.4
XLogP3.6
Topological Polar Surface Area64.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity691
SMILES
C[C@@H](CN1CCC(CC1)N2C3=C(C=C(C=C3)Br)NC2=O)NC(=O)[C@@H]4C[C@H]4C5=CC=CC=C5
InChI
InChI=1S/C25H29BrN4O2/c1-16(27-24(31)21-14-20(21)17-5-3-2-4-6-17)15-29-11-9-19(10-12-29)30-23-8-7-18(26)13-22(23)28-25(30)32/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32)/t16-,20-,21+/m0/s1
InChIKey
JSVNNLRZCJAYTQ-ORYQWCPZSA-N
Chemical Structure
2D Structure
2D structure of (1R,2R)-N-((S)-1-(4-(5-Bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-phenylcyclopropanecarboxamide
CAS: 1246303-14-9
CID: 44573131
Formula: C25H29BrN4O2
MW: 497.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass496.14739
Monoisotopic Mass496.14739
Topological Polar Surface Area64.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity691
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
C3919-25VU0359595
HY-101293RVU0359595 (Standard)

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