2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium

C28H44LuN6O8 — CID 162293107

IUPAC2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium
SMILESCN(C)CCNC(=O)c1ccc(CC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[Lu]
InChIInChI=1S/C28H44N6O8.Lu/c1-30(2)8-7-29-28(42)23-5-3-22(4-6-23)17-24(35)18-31-9-11-32(19-25(36)37)13-15-34(21-27(40)41)16-14-33(12-10-31)20-26(38)39;/h3-6H,7-21H2,1-2H3,(H,29,42)(H,36,37)(H,38,39)(H,40,41);
InChIKeySVEGPHKVIDLYTB-UHFFFAOYSA-N
MW767.66 g/mol
LogP-1.43
Rot. Bonds14

About 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium

2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium (PubChem CID 162293107) has the molecular formula C28H44LuN6O8 and a molecular weight of 767.66 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium
PubChem CID162293107
Molecular FormulaC28H44LuN6O8
Molecular Weight767.66 g/mol
Exact Mass767.26
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium
SMILESCN(C)CCNC(=O)c1ccc(CC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[Lu]
InChIInChI=1S/C28H44N6O8.Lu/c1-30(2)8-7-29-28(42)23-5-3-22(4-6-23)17-24(35)18-31-9-11-32(19-25(36)37)13-15-34(21-27(40)41)16-14-33(12-10-31)20-26(38)39;/h3-6H,7-21H2,1-2H3,(H,29,42)(H,36,37)(H,38,39)(H,40,41);
InChIKeySVEGPHKVIDLYTB-UHFFFAOYSA-N
XLogP-1.43
TPSA174.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.66
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043620
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640070
N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42858719
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 177187623
N-[2-(dimethylamino)ethyl]-4-sulfanylbenzamide
CID 107019569
N-[3-(dimethylamino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 41455697
2-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500660
N-[3-(dimethylamino)propyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38106007
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032
4-carbamothioyl-N-[2-(dimethylamino)ethyl]benzamide
CID 24701967
2-[4,7-bis(carboxymethyl)-10-[[4-(sulfanylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 148663109
4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
CID 61187959

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium (CID 162293107) is 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium is CN(C)CCNC(=O)c1ccc(CC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[Lu].
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?
The InChIKey is SVEGPHKVIDLYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O8.Lu/c1-30(2)8-7-29-28(42)23-5-3-22(4-6-23)17-24(35)18-31-9-11-32(19-25(36)37)13-15-34(21-27(40)41)16-14-33(12-10-31)20-26(38)39;/h3-6H,7-21H2,1-2H3,(H,29,42)(H,36,37)(H,38,39)(H,40,41);.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?
2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium has a molecular weight of 767.66 g/mol, XLogP of -1.43, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium is sourced from PubChem (CID 162293107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).