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HDAC inhibitor 5mg

CAT: 0628-A13405-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A13405-5Size:5 mg
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CAS Number
660847-06-3

Chemical Information

(S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide
CAS Number660847-06-3
PubChem CID10460379
IUPAC Name(2S)-6-acetamido-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
Molecular FormulaC28H39N5O7
Molecular Weight557.6
XLogP1.2
Topological Polar Surface Area172
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Heavy Atom Count40
Formal Charge0
Complexity980
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C28H39N5O7/c1-16(2)12-23(31-19(5)35)27(38)30-15-25(36)33-22(8-6-7-11-29-18(4)34)28(39)32-20-9-10-21-17(3)13-26(37)40-24(21)14-20/h9-10,13-14,16,22-23H,6-8,11-12,15H2,1-5H3,(H,29,34)(H,30,38)(H,31,35)(H,32,39)(H,33,36)/t22-,23-/m0/s1
InChIKey
YLJRILGAXBHXDZ-GOTSBHOMSA-N
Chemical Structure
2D Structure
2D structure of (S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide
CAS: 660847-06-3
CID: 10460379
Formula: C28H39N5O7
MW: 557.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.6
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass557.28494860
Monoisotopic Mass557.28494860
Topological Polar Surface Area172 Ų
Heavy Atom Count40
Formal Charge0
Complexity980
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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