PD-L1-IN-2

CAT: 0607-BA6153-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6153-1Size:1 mg

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CAS Number

2894733-91-4

Form

A solid

Molecular Formula

C33H38N4O6

Molecular Weight

586.68

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

PD-L1-IN-2

CAS Number	2894733-91-4
PubChem CID	168355652
IUPAC Name	tert-butyl N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]carbamoyl]phenyl]carbamate
Molecular Formula	C33H38N4O6
Molecular Weight	586.7
XLogP	5.6
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	12
Heavy Atom Count	43
Formal Charge	0
Complexity	891

SMILES

CC(C)(C)OC(=O)NC1=CC=CC(=C1)C(=O)NC2=NC(=C(N2C)CC3=CC(=C(C=C3)OC)OC)CC4=CC=C(C=C4)OC

InChI

InChI=1S/C33H38N4O6/c1-33(2,3)43-32(39)34-24-10-8-9-23(20-24)30(38)36-31-35-26(17-21-11-14-25(40-5)15-12-21)27(37(31)4)18-22-13-16-28(41-6)29(19-22)42-7/h8-16,19-20H,17-18H2,1-7H3,(H,34,39)(H,35,36,38)

InChIKey

WCBUHIGCYKSAAG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2894733-91-4

CID: 168355652

Formula: C33H38N4O6

MW: 586.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	586.7
XLogP3	5.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	12
Exact Mass	586.27913494
Monoisotopic Mass	586.27913494
Topological Polar Surface Area	113 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	891
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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PD-L1-IN-2

Chemical Information

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