2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

C24H43N7O10 — CID 158404833

IUPAC2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N4O5.C12H21N3O5/c13-10(17)7-14-1-3-15(8-11(18)19)5-6-16(4-2-14)9-12(20)21;16-8-7-13-1-3-14(9-11(17)18)5-6-15(4-2-13)10-12(19)20/h1-9H2,(H2,13,17)(H,18,19)(H,20,21);8H,1-7,9-10H2,(H,17,18)(H,19,20)
InChIKeyGYNYFWPEEQKWSX-UHFFFAOYSA-N
MW589.65 g/mol
LogP-4.17
Rot. Bonds12

About 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 158404833) has the molecular formula C24H43N7O10 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID158404833
Molecular FormulaC24H43N7O10
Molecular Weight589.65 g/mol
Exact Mass589.31
IUPAC Name2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C12H22N4O5.C12H21N3O5/c13-10(17)7-14-1-3-15(8-11(18)19)5-6-16(4-2-14)9-12(20)21;16-8-7-13-1-3-14(9-11(17)18)5-6-15(4-2-13)10-12(19)20/h1-9H2,(H2,13,17)(H,18,19)(H,20,21);8H,1-7,9-10H2,(H,17,18)(H,19,20)
InChIKeyGYNYFWPEEQKWSX-UHFFFAOYSA-N
XLogP-4.17
TPSA228.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 5-4.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
CID 155716063
2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid
CID 177001576
2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170576623
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
2-[1,5,7-tris(2-oxoethyl)-1,3,5,7-tetrazonan-3-yl]acetic acid
CID 166876851
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 158404833) is 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is GYNYFWPEEQKWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5.C12H21N3O5/c13-10(17)7-14-1-3-15(8-11(18)19)5-6-16(4-2-14)9-12(20)21;16-8-7-13-1-3-14(9-11(17)18)5-6-15(4-2-13)10-12(19)20/h1-9H2,(H2,13,17)(H,18,19)(H,20,21);8H,1-7,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 589.65 g/mol, XLogP of -4.17, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 158404833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).