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NCD38

CAT: 0127-BUP22234-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22234-06Size:200 mg
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CAS Number
2078047-42-2
Synonyms
NCD 38
Purity
=98%
Smiles
C(C(O)=O)(F)(F)F.N(CCCC[C@H](NC(=O)C1=CC=C(C=C1)C2=CC=CC=C2)C(NCC3=CC(Cl)=CC=C3)=O)[C@H]4[C@@H](C4)C5=CC=CC=C5

Chemical Information

Ncd38 (tfa)
CAS Number2078047-42-2
PubChem CID168355482
IUPAC NameN-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
Molecular FormulaC37H37ClF3N3O4
Molecular Weight680.2
Topological Polar Surface Area108
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count48
Formal Charge0
Complexity887
SMILES
C1[C@H]([C@@H]1NCCCC[C@@H](C(=O)NCC2=CC(=CC=C2)Cl)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=CC=C5.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C35H36ClN3O2.C2HF3O2/c36-30-15-9-10-25(22-30)24-38-35(41)32(16-7-8-21-37-33-23-31(33)28-13-5-2-6-14-28)39-34(40)29-19-17-27(18-20-29)26-11-3-1-4-12-26;3-2(4,5)1(6)7/h1-6,9-15,17-20,22,31-33,37H,7-8,16,21,23-24H2,(H,38,41)(H,39,40);(H,6,7)/t31-,32-,33+;/m0./s1
InChIKey
SCYPMEPRSQTTPW-WBAULYFBSA-N
Chemical Structure
2D Structure
2D structure of Ncd38 (tfa)
CAS: 2078047-42-2
CID: 168355482
Formula: C37H37ClF3N3O4
MW: 680.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight680.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass679.2424689
Monoisotopic Mass679.2424689
Topological Polar Surface Area108 Ų
Heavy Atom Count48
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-112304A(1R,2S) -NCD38 (TFA)

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