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ST7612AA1

CAT: 0127-BUP03434-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03434-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1428535-92-5
Purity
=98%
Smiles
C(N[C@H](C(NC1=CC=CC=C1)=O)CCCCCSC(C)=O)(=O)[C@@H]2NC(=O)CC2

Chemical Information

S-((S)-7-Oxo-6-((R)-5-oxopyrrolidine-2-carboxamido)-7-(phenylamino)heptyl) ethanethioate
CAS Number1428535-92-5
PubChem CID71538210
IUPAC NameS-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
Molecular FormulaC20H27N3O4S
Molecular Weight405.5
XLogP1.8
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count28
Formal Charge0
Complexity564
SMILES
CC(=O)SCCCCC[C@@H](C(=O)NC1=CC=CC=C1)NC(=O)[C@H]2CCC(=O)N2
InChI
InChI=1S/C20H27N3O4S/c1-14(24)28-13-7-3-6-10-16(19(26)21-15-8-4-2-5-9-15)23-20(27)17-11-12-18(25)22-17/h2,4-5,8-9,16-17H,3,6-7,10-13H2,1H3,(H,21,26)(H,22,25)(H,23,27)/t16-,17+/m0/s1
InChIKey
QGYPCQAYENIOOF-DLBZAZTESA-N
Chemical Structure
2D Structure
2D structure of S-((S)-7-Oxo-6-((R)-5-oxopyrrolidine-2-carboxamido)-7-(phenylamino)heptyl) ethanethioate
CAS: 1428535-92-5
CID: 71538210
Formula: C20H27N3O4S
MW: 405.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.5
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass405.17222752
Monoisotopic Mass405.17222752
Topological Polar Surface Area130 Ų
Heavy Atom Count28
Formal Charge0
Complexity564
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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