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MA-2029

CAT: 0013-GTR19203589-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203589-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MA-2029
CAS Number
287206-61-5
Field of Research
Pharmacology & Drug Discovery
Smiles
CCNC (=O) [C@H] (Cc1ccc (O) c (c1) C (C) (C) C) NC (=O) [C@H] (C (C) C) N (C) C (=O) [C@H] (Cc1ccc (F) cc1) NC
Molecular Formula
C31H45FN4O4
Molecular Weight
556.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide
CAS Number287206-61-5
PubChem CID10144175
IUPAC Name(2S)-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(ethylamino)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanamide
Molecular FormulaC31H45FN4O4
Molecular Weight556.7
XLogP5.1
Topological Polar Surface Area111
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count40
Formal Charge0
Complexity825
SMILES
CCNC(=O)[C@H](CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=C(C=C2)F)NC
InChI
InChI=1S/C31H45FN4O4/c1-9-34-28(38)24(18-21-12-15-26(37)23(16-21)31(4,5)6)35-29(39)27(19(2)3)36(8)30(40)25(33-7)17-20-10-13-22(32)14-11-20/h10-16,19,24-25,27,33,37H,9,17-18H2,1-8H3,(H,34,38)(H,35,39)/t24-,25-,27-/m0/s1
InChIKey
KSDWAJPUTRBIRR-KLJDGLGGSA-N
Chemical Structure
2D Structure
2D structure of 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide
CAS: 287206-61-5
CID: 10144175
Formula: C31H45FN4O4
MW: 556.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.7
XLogP35.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass556.34248409
Monoisotopic Mass556.34248409
Topological Polar Surface Area111 Ų
Heavy Atom Count40
Formal Charge0
Complexity825
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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