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PD 132002

CAT: 0013-GTR19196797-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196797-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PD 132002
CAS Number
134452-04-3
Field of Research
Metabolism Research
Smiles
C (CC1=CC=CC=C1) (C (NC (C (NC (CC2CCCCC2) C (C (CC (C) C) O) O) =O) C (OC) =O) =O) NS (=O) (=O) N3CCOCC3
Molecular Formula
C31H50N4O9S
Molecular Weight
654.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PD 132002

structure given in first source

CAS Number134452-04-3
PubChem CID5487417
IUPAC Namemethyl (2R)-2-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]-3-oxopropanoate
Molecular FormulaC31H50N4O9S
Molecular Weight654.8
XLogP3.3
Topological Polar Surface Area192
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count45
Formal Charge0
Complexity1040
SMILES
CC(C)C[C@@H](C([C@H](CC1CCCCC1)N[C@H](C(=O)NC(=O)[C@H](CC2=CC=CC=C2)NS(=O)(=O)N3CCOCC3)C(=O)OC)O)O
InChI
InChI=1S/C31H50N4O9S/c1-21(2)18-26(36)28(37)24(19-22-10-6-4-7-11-22)32-27(31(40)43-3)30(39)33-29(38)25(20-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,21-22,24-28,32,34,36-37H,4,6-7,10-11,14-20H2,1-3H3,(H,33,38,39)/t24-,25-,26-,27+,28?/m0/s1
InChIKey
KVWIDDBNLMCWAT-QSKQZBQPSA-N
Chemical Structure
2D Structure
2D structure of PD 132002
CAS: 134452-04-3
CID: 5487417
Formula: C31H50N4O9S
MW: 654.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight654.8
XLogP33.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass654.32985036
Monoisotopic Mass654.32985036
Topological Polar Surface Area192 Ų
Heavy Atom Count45
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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