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Leuphasyl TFA

CAT: 0127-BUP02649-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02649-03Size:25 mg
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CAS Number
67586-27-0
Purity
=98%
Smiles
Oc2ccc(C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)cc2.FC(F)(F)C(=O)O

Chemical Information

Leuphasyl TFA
CAS Number67586-27-0
PubChem CID155977537
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC31H40F3N5O9
Molecular Weight683.7
Topological Polar Surface Area237
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count48
Formal Charge0
Complexity968
SMILES
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C29H39N5O7.C2HF3O2/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20;3-2(4,5)1(6)7/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41);(H,6,7)/t18-,22+,23+,24+;/m1./s1
InChIKey
HUSIGOZNABTMKR-KBUZRCILSA-N
Chemical Structure
2D Structure
2D structure of Leuphasyl TFA
CAS: 67586-27-0
CID: 155977537
Formula: C31H40F3N5O9
MW: 683.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight683.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass683.27781236
Monoisotopic Mass683.27781236
Topological Polar Surface Area237 Ų
Heavy Atom Count48
Formal Charge0
Complexity968
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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