BRN 2800946

3-[(butanoylamino)methyl]-5-[3-[2-[2-[3-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid

CAS: 51134-97-5

Molecular Formula	`C34H40I6N4O11`
Molecular Weight	1442.1 g/mol
LogP	4.2
Topological Polar Surface Area	219.0 A2
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	11
Rotatable Bonds	24
Exact Mass	1441.6962
Heavy Atoms	55
Complexity	1180.0

Chemical Identifiers

CAS Number	51134-97-5
SMILES	`CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I`
InChIKey	`IUBZUALWPQQYOQ-UHFFFAOYSA-N`

📖 Product Overview

BRN 2800946 (CAS: 51134-97-5) is a chemical compound with molecular formula C34H40I6N4O11 and molecular weight 1442.1 g/mol. Its IUPAC systematic name is 3-[(butanoylamino)methyl]-5-[3-[2-[2-[3-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid. LogP 4.2 Topological Polar Surface Area 219.0 A2 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 11 Rotatable Bonds 24 Exact Mass 1441.6962 Heavy Atoms 55 Complexity 1180.0 InChI Key: IUBZUALWPQQYOQ-UHFFFAOYSA-N. SMILES: CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I.

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