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MK-8718

CAT: 0013-GTR19193499-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193499-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MK-8718
CAS Number
1582729-24-5
Smiles
[C@@H] ([C@@H] (C (NC=1C (CC[C@@H]2CN[C@H] (COC (NCC (F) (F) F) =O) CO2) =C (F) C=NC1) =O) N) (C3=CC (F) =CC (F) =C3) C4=CC=C (Cl) C=C4
Molecular Formula
C30H30ClF6N5O4
Molecular Weight
674.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(Betas)-4-Chloro-Beta-(3,5-Difluorophenyl)-N-(5-Fluoro-4-{2-[(2r,5s)-5-({[(2,2,2-Trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-Yl]ethyl}pyridin-3-Yl)-L-Phenylalaninamide
CAS Number1582729-24-5
PubChem CID86578079
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
Molecular FormulaC30H30ClF6N5O4
Molecular Weight674.0
XLogP4.3
Topological Polar Surface Area128
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity971
SMILES
C1[C@H](OC[C@H](N1)COC(=O)NCC(F)(F)F)CCC2=C(C=NC=C2NC(=O)[C@H]([C@@H](C3=CC=C(C=C3)Cl)C4=CC(=CC(=C4)F)F)N)F
InChI
InChI=1S/C30H30ClF6N5O4/c31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t21-,22+,26-,27-/m0/s1
InChIKey
OUUHZXOSBUCFJO-ZKBLBJRCSA-N
Chemical Structure
2D Structure
2D structure of (Betas)-4-Chloro-Beta-(3,5-Difluorophenyl)-N-(5-Fluoro-4-{2-[(2r,5s)-5-({[(2,2,2-Trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-Yl]ethyl}pyridin-3-Yl)-L-Phenylalaninamide
CAS: 1582729-24-5
CID: 86578079
Formula: C30H30ClF6N5O4
MW: 674.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight674.0
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass673.1890511
Monoisotopic Mass673.1890511
Topological Polar Surface Area128 Ų
Heavy Atom Count46
Formal Charge0
Complexity971
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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