2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H43N5O8 — CID 129273950

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOC(C)(C)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H43N5O8/c1-4-36-23(2,3)5-6-24-19(29)15-25-7-9-26(16-20(30)31)11-13-28(18-22(34)35)14-12-27(10-8-25)17-21(32)33/h4-18H2,1-3H3,(H,24,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyLJRVLHZZIDIRLT-UHFFFAOYSA-N
MW517.62 g/mol
LogP-1.22
Rot. Bonds13

About 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 129273950) has the molecular formula C23H43N5O8 and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID129273950
Molecular FormulaC23H43N5O8
Molecular Weight517.62 g/mol
Exact Mass517.31
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOC(C)(C)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H43N5O8/c1-4-36-23(2,3)5-6-24-19(29)15-25-7-9-26(16-20(30)31)11-13-28(18-22(34)35)14-12-27(10-8-25)17-21(32)33/h4-18H2,1-3H3,(H,24,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyLJRVLHZZIDIRLT-UHFFFAOYSA-N
XLogP-1.22
TPSA163.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123583698
2-[4-[2-[2-(tert-butylamino)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166765892
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177276720
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162505425
2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118499456
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 162505424
2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632161
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))
CID 175101202
2-[4,7-bis(carboxymethyl)-10-[2-[3-(methylamino)propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 159956923
2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 55119243

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 129273950) is 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCOC(C)(C)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is LJRVLHZZIDIRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O8/c1-4-36-23(2,3)5-6-24-19(29)15-25-7-9-26(16-20(30)31)11-13-28(18-22(34)35)14-12-27(10-8-25)17-21(32)33/h4-18H2,1-3H3,(H,24,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 517.62 g/mol, XLogP of -1.22, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 129273950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).