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S 2337

CAT: 0931-T34463-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T34463-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
67608-06-4
Target
Others
Related Pathways
Others
Bioactivity
S 2337, a synthetic substrate, can be used to estimate Factor X.
Smiles
CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCC(=O)ON1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccc(cc1)N(=O)=O
Molecular Formula
C37H52N10O9
Molecular Weight
780.884
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S 2337

synthetic substrate used to estimate Factor X

CAS Number67608-06-4
PubChem CID194257
IUPAC Namepiperidin-1-yl (4S)-4-amino-5-[[2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]-[(2S)-5-(diaminomethylideneamino)-2-(4-nitroanilino)pentanoyl]amino]-2-oxoethyl]amino]-5-oxopentanoate
Molecular FormulaC37H52N10O9
Molecular Weight780.9
XLogP2.5
Topological Polar Surface Area290
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count20
Heavy Atom Count56
Formal Charge0
Complexity1370
SMILES
CC[C@H](C)[C@@H](C(=O)N(C(=O)CNC(=O)[C@H](CCC(=O)ON1CCCCC1)N)C(=O)[C@H](CCCN=C(N)N)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C37H52N10O9/c1-3-24(2)32(44-33(50)25-11-6-4-7-12-25)36(53)46(30(48)23-42-34(51)28(38)18-19-31(49)56-45-21-8-5-9-22-45)35(52)29(13-10-20-41-37(39)40)43-26-14-16-27(17-15-26)47(54)55/h4,6-7,11-12,14-17,24,28-29,32,43H,3,5,8-10,13,18-23,38H2,1-2H3,(H,42,51)(H,44,50)(H4,39,40,41)/t24-,28-,29-,32-/m0/s1
InChIKey
IFKNLHKYLHUUJD-LTYDCPJSSA-N
Chemical Structure
2D Structure
2D structure of S 2337
CAS: 67608-06-4
CID: 194257
Formula: C37H52N10O9
MW: 780.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight780.9
XLogP32.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count20
Exact Mass780.39187327
Monoisotopic Mass780.39187327
Topological Polar Surface Area290 Ų
Heavy Atom Count56
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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