ALV2

CAT: 0127-OR1036639Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1036639Size:10 mg

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CAS Number

2438124-95-7

Purity

98%

Smiles

O=C(NC(C)(C1=CC=CC(NC2=CC(N(C(CC3)C(NC3=O)=O)C2=O)=O)=C1)C)NC4=CC=C(C)C(Cl)=C4

Chemical Information

3-(3-chloro-4-methylphenyl)-1-[2-(3-{[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}phenyl)propan-2-yl]urea

CAS Number	2438124-95-7
PubChem CID	146628167
IUPAC Name	1-(3-chloro-4-methylphenyl)-3-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]propan-2-yl]urea
Molecular Formula	C26H26ClN5O5
Molecular Weight	524.0
XLogP	2.5
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	37
Formal Charge	0
Complexity	998

SMILES

CC1=C(C=C(C=C1)NC(=O)NC(C)(C)C2=CC(=CC=C2)NC3=CC(=O)N(C3=O)C4CCC(=O)NC4=O)Cl

InChI

InChI=1S/C26H26ClN5O5/c1-14-7-8-17(12-18(14)27)29-25(37)31-26(2,3)15-5-4-6-16(11-15)28-19-13-22(34)32(24(19)36)20-9-10-21(33)30-23(20)35/h4-8,11-13,20,28H,9-10H2,1-3H3,(H2,29,31,37)(H,30,33,35)

InChIKey

YKFHBIMJVFQOQL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2438124-95-7

CID: 146628167

Formula: C26H26ClN5O5

MW: 524.0

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	524.0
XLogP3	2.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	523.1622466
Monoisotopic Mass	523.1622466
Topological Polar Surface Area	137 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	998
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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