2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C28H44N4O9 — CID 165174725

IUPAC2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(C(Cc2ccc(OCC)cc2)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C28H44N4O9/c1-3-5-23(27(37)38)31-14-10-29(19-25(33)34)12-16-32(17-13-30(11-15-31)20-26(35)36)24(28(39)40)18-21-6-8-22(9-7-21)41-4-2/h6-9,23-24H,3-5,10-20H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyLSWXOPDDNHDHIW-UHFFFAOYSA-N
MW580.68 g/mol
LogP0.73
Rot. Bonds14

About 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 165174725) has the molecular formula C28H44N4O9 and a molecular weight of 580.68 g/mol. Its IUPAC name is 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID165174725
Molecular FormulaC28H44N4O9
Molecular Weight580.68 g/mol
Exact Mass580.31
IUPAC Name2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(C(Cc2ccc(OCC)cc2)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C28H44N4O9/c1-3-5-23(27(37)38)31-14-10-29(19-25(33)34)12-16-32(17-13-30(11-15-31)20-26(35)36)24(28(39)40)18-21-6-8-22(9-7-21)41-4-2/h6-9,23-24H,3-5,10-20H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyLSWXOPDDNHDHIW-UHFFFAOYSA-N
XLogP0.73
TPSA171.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 174275582
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
2-[7-(1-carboxyethyl)-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]propanoic acid
CID 174273259
(2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 174172246
(2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
CID 171065596
2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid
CID 171065576
2-[7-[1-carboxy-2-[2-(4-ethoxyphenyl)ethoxy]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 174172195
2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 174172196
2-[7-[1-carboxy-2-[4-(2-ethoxyethoxy)phenyl]ethyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate;gadolinium(3+)
CID 174216464
2-[7-(carboxymethyl)-4-[1-ethoxy-1-oxo-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]-10-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170553625
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium
CID 170648024

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 165174725) is 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CCCC(C(=O)O)N1CCN(CC(=O)O)CCN(C(Cc2ccc(OCC)cc2)C(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is LSWXOPDDNHDHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O9/c1-3-5-23(27(37)38)31-14-10-29(19-25(33)34)12-16-32(17-13-30(11-15-31)20-26(35)36)24(28(39)40)18-21-6-8-22(9-7-21)41-4-2/h6-9,23-24H,3-5,10-20H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 580.68 g/mol, XLogP of 0.73, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-carboxy-2-(4-ethoxyphenyl)ethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 165174725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).