(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

C20H34N4O9 — CID 162642775

IUPAC(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
SMILESCC(=O)CC[C@@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H34N4O9/c1-15(25)2-3-16(20(32)33)24-10-8-22(13-18(28)29)6-4-21(12-17(26)27)5-7-23(9-11-24)14-19(30)31/h16H,2-14H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)/t16-/m0/s1
InChIKeyHYEOAYJLXCABNV-INIZCTEOSA-N
MW474.51 g/mol
LogP-1.72
Rot. Bonds11

About (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (PubChem CID 162642775) has the molecular formula C20H34N4O9 and a molecular weight of 474.51 g/mol. Its IUPAC name is (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
PubChem CID162642775
Molecular FormulaC20H34N4O9
Molecular Weight474.51 g/mol
Exact Mass474.23
IUPAC Name(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
SMILESCC(=O)CC[C@@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H34N4O9/c1-15(25)2-3-16(20(32)33)24-10-8-22(13-18(28)29)6-4-21(12-17(26)27)5-7-23(9-11-24)14-19(30)31/h16H,2-14H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)/t16-/m0/s1
InChIKeyHYEOAYJLXCABNV-INIZCTEOSA-N
XLogP-1.72
TPSA179.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid with MolForge

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Related Compounds

2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 58731525
(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid
CID 177268550
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium
CID 155716047
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
5-amino-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
CID 87359298

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The IUPAC name of (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (CID 162642775) is (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.
What is the SMILES notation for (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The canonical SMILES for (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is CC(=O)CC[C@@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The InChIKey is HYEOAYJLXCABNV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H34N4O9/c1-15(25)2-3-16(20(32)33)24-10-8-22(13-18(28)29)6-4-21(12-17(26)27)5-7-23(9-11-24)14-19(30)31/h16H,2-14H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)/t16-/m0/s1.
What are the key properties of (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid has a molecular weight of 474.51 g/mol, XLogP of -1.72, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is sourced from PubChem (CID 162642775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).