PSMA-I&T

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

C63H92IN11O23

Molar mass (g/mol)

1,498.4

Exact mass (Da)

1,497.5412

XLogP

-7.7

H-bond donors

16

H-bond acceptors

27

Rotatable bonds

45

Heavy atoms

98

InChIKey

HPLNQICCRXHOIA-CIYKLJAQSA-N

PubChem record

CID 156596528 ↗

IUPAC name

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)[C@H](CCC(=O)N[C@H](CC2=CC(=C(C=C2)O)I)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CC(=O)O