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Bacithrocin C

CAT: 0013-GTR19255586-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255586-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bacithrocin C is a thrombin inhibitor that suppresses the activity of thrombin, factor Xa, trypsin, and papain, with IC50 values of 80 μM, 15 μM, 1.3 μM, and 0.02 μM, respectively.
CAS Number
160433-50-1
Field of Research
Metabolism Research, Protein Biochemistry
Smiles
[C@H] (CC1=CC=CC=C1) (C (N[C@H] (CCCNC (=N) N) C=O) =O) NC (CC) =O
Molecular Formula
C18H27N5O3
Molecular Weight
361.439
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-N-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenyl-2-(propanoylamino)propanamide
CAS Number160433-50-1
PubChem CID162872244
IUPAC Name(2S)-N-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenyl-2-(propanoylamino)propanamide
Molecular FormulaC18H27N5O3
Molecular Weight361.4
XLogP0.1
Topological Polar Surface Area140
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count26
Formal Charge0
Complexity485
SMILES
CCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCN=C(N)N)C=O
InChI
InChI=1S/C18H27N5O3/c1-2-16(25)23-15(11-13-7-4-3-5-8-13)17(26)22-14(12-24)9-6-10-21-18(19)20/h3-5,7-8,12,14-15H,2,6,9-11H2,1H3,(H,22,26)(H,23,25)(H4,19,20,21)/t14-,15+/m1/s1
InChIKey
VJCITDLJAWDIFK-CABCVRRESA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenyl-2-(propanoylamino)propanamide
CAS: 160433-50-1
CID: 162872244
Formula: C18H27N5O3
MW: 361.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.4
XLogP30.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass361.21138974
Monoisotopic Mass361.21138974
Topological Polar Surface Area140 Ų
Heavy Atom Count26
Formal Charge0
Complexity485
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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