1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid

2.1.2 InChI

InChI=1S/C30H47N7O10S/c31-24(29(46)47)3-1-2-8-32-30(48)33-22-6-4-21(5-7-22)15-23-16-36(19-27(42)43)12-11-34(17-25(38)39)9-10-35(18-26(40)41)13-14-37(23)20-28(44)45/h4-7,23-24H,1-3,8-20,31H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,32,33,48)/t23?,24-/m0/s1

2.1.3 InChI Key

RMJFCRKHOJOLIN-CGAIIQECSA-N

2.1.4 Canonical SMILES

C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=S)NCCCCC(C(=O)O)N)CC(=O)O)CC(=O)O

2.1.5 Isomeric SMILES

C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=S)NCCCC[C@@H](C(=O)O)N)CC(=O)O)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

6QU69VIG75

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 177lu-dota-hh1

2. 177lu-tetraxetan-tetulomab

3. 177lu-tetulomab

4. Tetulomab Tetraxetan Lu-177

2.3.2 Depositor-Supplied Synonyms

1. Tetulomab Tetraxetan Lu-177

2. 6qu69vig75

3. Db12227

4. Lysine .episilon.carbamothiobenzyl-2-tetraxan

2.4 Create Date

2017-10-31

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₇N₇O₁₀S
Molecular Weight	697.8 g/mol
XLogP3	-11.5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	17
Exact Mass	697.31051190 g/mol
Monoisotopic Mass	697.31051190 g/mol
Topological Polar Surface Area	282 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Tetulomab Tetraxetan Lu-177

Tetulomab Tetraxetan Lu-177

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