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LB30870

CAT: 0931-T24391-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24391-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1583240-63-4
Target
Others
Related Pathways
Others
Bioactivity
LB30870 is an orally active and selective inhibitor of thrombin.
Smiles
C([C@@H](C(=O)N1[C@H](C(NCC=2SC(C(=N)N)=CC2)=O)CCC1)NCC(O)=O)(C3=CC=CC=C3)C4=CC=CC=C4
Molecular Formula
C28H31N5O4S
Molecular Weight
533.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[[(2S)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid
CAS Number1583240-63-4
PubChem CID73350757
IUPAC Name2-[[(2S)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid
Molecular FormulaC28H31N5O4S
Molecular Weight533.6
XLogP0.5
Topological Polar Surface Area177
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity827
SMILES
C1C[C@H](N(C1)C(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NCC(=O)O)C(=O)NCC4=CC=C(S4)C(=N)N
InChI
InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,25-/m0/s1
InChIKey
BIHPYGVYKSQDLA-OFVILXPXSA-N
Chemical Structure
2D Structure
2D structure of 2-[[(2S)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetic acid
CAS: 1583240-63-4
CID: 73350757
Formula: C28H31N5O4S
MW: 533.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.6
XLogP30.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass533.20967566
Monoisotopic Mass533.20967566
Topological Polar Surface Area177 Ų
Heavy Atom Count38
Formal Charge0
Complexity827
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

Alternative Products

CatalogName
HY-125368LB30870

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