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Carotegrast

CAT: 0013-GTR19203867-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203867-01Size:2 mg
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Description
Carotegrast
CAS Number
401904-75-4
Field of Research
Signal Transduction
Smiles
O=C1C=2C (N (C) C (=O) N1C3=CC=C (C[C@H] (NC (=O) C4=C (Cl) C=CC=C4Cl) C (O) =O) C=C3) =CC=C (N (C) C) C2
Molecular Formula
C27H24Cl2N4O5
Molecular Weight
555.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Carotegrast
CAS Number401904-75-4
PubChem CID10120218
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
Molecular FormulaC27H24Cl2N4O5
Molecular Weight555.4
XLogP4.6
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity902
SMILES
CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)C[C@@H](C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C27H24Cl2N4O5/c1-31(2)17-11-12-22-18(14-17)25(35)33(27(38)32(22)3)16-9-7-15(8-10-16)13-21(26(36)37)30-24(34)23-19(28)5-4-6-20(23)29/h4-12,14,21H,13H2,1-3H3,(H,30,34)(H,36,37)/t21-/m0/s1
InChIKey
YQKBOUPIOWUMTE-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of Carotegrast
CAS: 401904-75-4
CID: 10120218
Formula: C27H24Cl2N4O5
MW: 555.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.4
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass554.1123753
Monoisotopic Mass554.1123753
Topological Polar Surface Area110 Ų
Heavy Atom Count38
Formal Charge0
Complexity902
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BA4584-25Carotegrast
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A21997-10Carotegrast 10mg
A21997-1Carotegrast 1mg
HY-124290ACarotegrast methyl (hydrochloride)
MBS5813485Carotegrast methyl HCl

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