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YM 022

CAT: 0926-VFA08428-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-VFA08428-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
145084-28-2
MDL Number
MFCD00917023
Smiles
CC1=CC (=CC=C1) NC (=O) N[C@H]2C (=O) N (C3=CC=CC=C3C (=N2) C4=CC=CC=C4) CC (=O) C5=CC=CC=C5C
Molecular Formula
C32H28N4O3
Molecular Weight
516.59 g/mol
Controlled
Yes

Chemical Information

YM 022

a potent and selective gastrin/cholecystokinin-B receptor antagonist; structure given in first source

CAS Number145084-28-2
PubChem CID122130
IUPAC Name1-(3-methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
Molecular FormulaC32H28N4O3
Molecular Weight516.6
XLogP5.6
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity913
SMILES
CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C5=CC=CC=C5C
InChI
InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)/t30-/m0/s1
InChIKey
YCXFHPUBGMMWJQ-PMERELPUSA-N
Chemical Structure
2D Structure
2D structure of YM 022
CAS: 145084-28-2
CID: 122130
Formula: C32H28N4O3
MW: 516.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass516.21614077
Monoisotopic Mass516.21614077
Topological Polar Surface Area90.9 Ų
Heavy Atom Count39
Formal Charge0
Complexity913
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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