diABZI-C2-NH2

CAT: 0607-BA6267-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6267-1Size:1 mg

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CAS Number

2137975-93-8

Form

A solid

Molecular Formula

C36H43N13O4

Molecular Weight

721.81

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

diABZI-C2-NH2

CAS Number	2137975-93-8
PubChem CID	131997716
IUPAC Name	1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
Molecular Formula	C36H43N13O4
Molecular Weight	721.8
XLogP	1.5
Topological Polar Surface Area	228
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	15
Heavy Atom Count	53
Formal Charge	0
Complexity	1290

SMILES

CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2CCCCN4C5=C(C=C(C=C5)C(=O)NCCN)N=C4NC(=O)C6=CC(=NN6CC)C)C=CC(=C3)C(=O)N

InChI

InChI=1S/C36H43N13O4/c1-5-48-29(17-21(3)44-48)33(52)42-35-40-25-19-23(31(38)50)9-11-27(25)46(35)15-7-8-16-47-28-12-10-24(32(51)39-14-13-37)20-26(28)41-36(47)43-34(53)30-18-22(4)45-49(30)6-2/h9-12,17-20H,5-8,13-16,37H2,1-4H3,(H2,38,50)(H,39,51)(H,40,42,52)(H,41,43,53)

InChIKey

OFHOFLFXGGZWEH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2137975-93-8

CID: 131997716

Formula: C36H43N13O4

MW: 721.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	721.8
XLogP3	1.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	15
Exact Mass	721.35609690
Monoisotopic Mass	721.35609690
Topological Polar Surface Area	228 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1290
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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HY-137320-01	DiABZI-C2-NH2
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diABZI-C2-NH2

Chemical Information

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