FAP-2286

Structure from the cited PubChem record (unlabelled ligand, or the labelled form when PubChem only describes that one). Conformer: RDKit (computed conformer, indicative). Rotate with the mouse or a finger.

Properties (PubChem)

Molecular formula

C67H99N13O18S3

Molar mass (g/mol)

1,470.8

Exact mass (Da)

1,469.6393

XLogP

-8.1

H-bond donors

12

H-bond acceptors

25

Rotatable bonds

25

Heavy atoms

101

InChIKey

UHKLVUPDBJFFBB-ZCDGVBLYSA-N

PubChem record

CID 163408889 ↗

IUPAC name

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid

SMILES

CCCCCC(=O)N[C@H]1CSCC2=CC(=CC(=C2)CSCCNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C1=O)[C@@H](C)O)CCC(=O)N)CC6=CC=CC=C6)C(=O)O