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PF-06380101

CAT: 0013-GTR19203283-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203283-02Size:50 mg
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Description
PF-06380101
CAS Number
1436391-86-4
Field of Research
Signal Transduction
Smiles
CC[C@H] (C) [C@@H] ([C@@H] (CC (=O) N1CCC[C@H]1[C@H] (OC) [C@@H] (C) C (=O) N[C@@H] (Cc1ccccc1) c1nccs1) OC) N (C) C (=O) [C@@H] (NC (=O) C (C) (C) N) C (C) C
Molecular Formula
C39H62N6O6S
Molecular Weight
743.01
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PF-06380101
CAS Number1436391-86-4
PubChem CID71569947
IUPAC Name(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
Molecular FormulaC39H62N6O6S
Molecular Weight743.0
XLogP4.1
Topological Polar Surface Area184
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Heavy Atom Count52
Formal Charge0
Complexity1170
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)N
InChI
InChI=1S/C39H62N6O6S/c1-11-25(4)33(44(8)37(48)32(24(2)3)43-38(49)39(6,7)40)30(50-9)23-31(46)45-20-15-18-29(45)34(51-10)26(5)35(47)42-28(36-41-19-21-52-36)22-27-16-13-12-14-17-27/h12-14,16-17,19,21,24-26,28-30,32-34H,11,15,18,20,22-23,40H2,1-10H3,(H,42,47)(H,43,49)/t25-,26+,28-,29-,30+,32-,33-,34+/m0/s1
InChIKey
QAAFNSMAIAVCHE-BZLYQNAUSA-N
Chemical Structure
2D Structure
2D structure of PF-06380101
CAS: 1436391-86-4
CID: 71569947
Formula: C39H62N6O6S
MW: 743.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight743.0
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Exact Mass742.44515489
Monoisotopic Mass742.44515489
Topological Polar Surface Area184 Ų
Heavy Atom Count52
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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