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I 432

CAT: 0013-GTR19208305Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208305Size:5 mg
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Description
I 432
CAS Number
1268874-09-4
Field of Research
Protein Biochemistry
Smiles
OC (=O) C (F) (F) F.OC (=O) C (F) (F) F.NCCC1CCN (CC1) C (=O) [C@H] (Cc1cccc (c1) C (N) =N) NS (=O) (=O) c1cccc (c1) -c1ccc (Cl) cc1Cl
Molecular Formula
C33H35Cl2F6N5O7S
Molecular Weight
830.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CAS Number1268874-09-4
PubChem CID50939648
IUPAC Name3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
Molecular FormulaC33H35Cl2F6N5O7S
Molecular Weight830.6
Topological Polar Surface Area225
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count54
Formal Charge0
Complexity1040
SMILES
C1CN(CCC1CCN)C(=O)[C@H](CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=CC=CC(=C3)C4=C(C=C(C=C4)Cl)Cl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C29H33Cl2N5O3S.2C2HF3O2/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36;2*3-2(4,5)1(6)7/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34);2*(H,6,7)/t27-;;/m0../s1
InChIKey
HCTPOLRWOSFUBB-LPCSYZHESA-N
Chemical Structure
2D Structure
2D structure of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CAS: 1268874-09-4
CID: 50939648
Formula: C33H35Cl2F6N5O7S
MW: 830.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight830.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass829.1538440
Monoisotopic Mass829.1538440
Topological Polar Surface Area225 Ų
Heavy Atom Count54
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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