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TG-2-IN-4

CAT: 0607-BA7779-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7779-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2410899-01-1
Form
A solid
Molecular Formula
C34H40N6O5
Molecular Weight
612.72
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

benzyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CAS Number2410899-01-1
PubChem CID152641884
IUPAC Namebenzyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
Molecular FormulaC34H40N6O5
Molecular Weight612.7
XLogP4.3
Topological Polar Surface Area137
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count45
Formal Charge0
Complexity1130
SMILES
CC(C)CC1=C2C(=CC=C1)NC(=N2)CN3C=CC=C(C3=O)NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H40N6O5/c1-23(2)20-25-14-10-16-26-31(25)38-29(35-26)21-40-19-11-17-28(33(40)43)36-32(42)27(15-8-9-18-30(41)39(3)4)37-34(44)45-22-24-12-6-5-7-13-24/h5-7,9-14,16-19,23,27H,8,15,20-22H2,1-4H3,(H,35,38)(H,36,42)(H,37,44)/b18-9+/t27-/m0/s1
InChIKey
ZFSXWLNOYBFXAH-SVJZIOHQSA-N
Chemical Structure
2D Structure
2D structure of benzyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CAS: 2410899-01-1
CID: 152641884
Formula: C34H40N6O5
MW: 612.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.7
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass612.30601840
Monoisotopic Mass612.30601840
Topological Polar Surface Area137 Ų
Heavy Atom Count45
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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