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Cemadotin

CAT: 0926-JGA77669-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-JGA77669-02Size:10 mg
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CAS Number
159776-69-9
MDL Number
MFCD09837751
Smiles
C1=CC2=C (C (=C (C=C2) C (F) (F) F) N) N=C1
Molecular Formula
C35H56N6O5
Molecular Weight
640.90 g/mol
Controlled
No

Chemical Information

Cemadotin

Cemadotin is a small molecule drug. Cemadotin has a monoisotopic molecular weight of 640.43 Da.

CAS Number159776-69-9
PubChem CID9812632
IUPAC Name(2S)-N-benzyl-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
Molecular FormulaC35H56N6O5
Molecular Weight640.9
XLogP4.2
Topological Polar Surface Area122
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count46
Formal Charge0
Complexity1070
SMILES
CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)/t26-,27-,28-,29-,30-/m0/s1
InChIKey
XSAKVDNHFRWJKS-IIZANFQQSA-N
Chemical Structure
2D Structure
2D structure of Cemadotin
CAS: 159776-69-9
CID: 9812632
Formula: C35H56N6O5
MW: 640.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight640.9
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass640.43121891
Monoisotopic Mass640.43121891
Topological Polar Surface Area122 Ų
Heavy Atom Count46
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
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A23399-1Cemadotin 1mg
T70235-01Cemadotin hydrochloride
A23399-10Cemadotin 10mg
A23399-50Cemadotin 50mg
A23399-25Cemadotin 25mg
GTR19031123-01Cemadotin free base

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