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Efegatran

CAT: 0013-GTR19199271-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199271-03Size:100 mg
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Description
Efegatran
CAS Number
105806-65-3
Field of Research
Protein Biochemistry
Smiles
C ([C@@H] (CC1=CC=CC=C1) NC) (=O) N2[C@H] (C (N[C@@H] (CCCNC (=N) N) C=O) =O) CCC2
Molecular Formula
C21H32N6O3
Molecular Weight
416.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Efegatran

Efegatran is a small molecule drug. Efegatran has a monoisotopic molecular weight of 416.25 Da.

CAS Number105806-65-3
PubChem CID122267
IUPAC Name(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Molecular FormulaC21H32N6O3
Molecular Weight416.5
XLogP-0.1
Topological Polar Surface Area143
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count30
Formal Charge0
Complexity602
SMILES
CN[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C=O
InChI
InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
InChIKey
KAGLWQUWUNBAOO-KSZLIROESA-N
Chemical Structure
2D Structure
2D structure of Efegatran
CAS: 105806-65-3
CID: 122267
Formula: C21H32N6O3
MW: 416.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.5
XLogP3-0.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass416.25358890
Monoisotopic Mass416.25358890
Topological Polar Surface Area143 Ų
Heavy Atom Count30
Formal Charge0
Complexity602
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

Alternative Products

CatalogName
MBS5775095Efegatran
M34072-01Efegatran sulfate
T70233-01Efegatran HCl
HY-114603A-01Efegatran (sulfate)
HY-114603BEfegatran di (hydrochloride)

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