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Ximelagatran Nitrile

CAT: 0572-TRC-X745015-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-X745015-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
260790-61-2
Synonyms
N-[(1R)-2-[(2S)-2-[[[(4-Cyanophenyl)methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]glycine Ethyl Ester;
Hazard Statement
No Data Available
Smiles
CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C#N
Molecular Formula
C24H32N4O4
Molecular Weight
440.54
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ximelagatran Nitrile
CAS Number260790-61-2
PubChem CID10225271
IUPAC Nameethyl 2-[[(1R)-2-[(2S)-2-[(4-cyanophenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate
Molecular FormulaC24H32N4O4
Molecular Weight440.5
XLogP2.7
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count32
Formal Charge0
Complexity704
SMILES
CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)C#N
InChI
InChI=1S/C24H32N4O4/c1-2-32-21(29)16-26-22(19-6-4-3-5-7-19)24(31)28-13-12-20(28)23(30)27-15-18-10-8-17(14-25)9-11-18/h8-11,19-20,22,26H,2-7,12-13,15-16H2,1H3,(H,27,30)/t20-,22+/m0/s1
InChIKey
OBOJZPLHHDGCCL-RBBKRZOGSA-N
Chemical Structure
2D Structure
2D structure of Ximelagatran Nitrile
CAS: 260790-61-2
CID: 10225271
Formula: C24H32N4O4
MW: 440.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.5
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass440.24235551
Monoisotopic Mass440.24235551
Topological Polar Surface Area112 Ų
Heavy Atom Count32
Formal Charge0
Complexity704
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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