Molecule

(3S,6S)-1-(4-aminobutyl)-3,6-dibenzyl-10,13,16-tris[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Chemical Information

Molecular Image

InChI	InChI=1S/C51H54Cl3N7O6/c52-41-19-13-38(14-20-41)29-59-32-46(62)56-44(27-36-9-3-1-4-10-36)50(66)57-45(28-37-11-5-2-6-12-37)51(67)58(26-8-7-25-55)33-47(63)60(30-39-15-21-42(53)22-16-39)35-49(65)61(34-48(59)64)31-40-17-23-43(54)24-18-40/h1-6,9-24,44-45H,7-8,25-35,55H2,(H,56,62)(H,57,66)/t44-,45-/m0/s1
SMILES	NCCCCN1CC(=O)N(Cc2ccc(cc2)Cl)CC(=O)N(Cc2ccc(cc2)Cl)CC(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C1=O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(cc1)Cl
InChI Key	JMNJVTCCUUBZIL-GSVOJQHPSA-N
Exact Mass	967.377 g/mol

6 Related Dataset(s) ⌄

13C nuclear magnetic resonance spectroscopy (13C NMR)

1H nuclear magnetic resonance spectroscopy (1H NMR)

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

1H--1H correlation spectroscopy (1H-1H COSY)

high-performance liquid chromatography (HPLC)

mass spectrometry (MS)

Metadata Information

Field	Value
NFDI4Chem Molecule ID	nfdi4chem-mol7678
Source
Alternate Name

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source
155919826	pubchem
The data in this table is sourced from UniChem at EBI.