2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C19H34N8O6 — CID 146174292

IUPAC2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[N-]=[N+]=NCCCCC(=O)N1CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H34N8O6/c20-16(28)13-24-5-7-25(14-18(30)31)9-11-27(17(29)3-1-2-4-22-23-21)12-10-26(8-6-24)15-19(32)33/h1-15H2,(H2,20,28)(H,30,31)(H,32,33)
InChIKeyWNNLJQLSOUPAEI-UHFFFAOYSA-N
MW470.53 g/mol
LogP-1.13
Rot. Bonds11

About 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 146174292) has the molecular formula C19H34N8O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID146174292
Molecular FormulaC19H34N8O6
Molecular Weight470.53 g/mol
Exact Mass470.26
IUPAC Name2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[N-]=[N+]=NCCCCC(=O)N1CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H34N8O6/c20-16(28)13-24-5-7-25(14-18(30)31)9-11-27(17(29)3-1-2-4-22-23-21)12-10-26(8-6-24)15-19(32)33/h1-15H2,(H2,20,28)(H,30,31)(H,32,33)
InChIKeyWNNLJQLSOUPAEI-UHFFFAOYSA-N
XLogP-1.13
TPSA196.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[4-(6-azidohexanoyl)piperazin-1-yl]methyl 2-methoxyacetate
CID 174985332
2-(4-heptanoylpiperazin-1-yl)acetic acid
CID 43521357
2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391
(2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid
CID 169025152
2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride
CID 171364490
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
9-azidononanoic acid
CID 15230549
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
tert-butyl N-[[4-(6-azidohexanoyl)piperazine-1-carbonyl]amino]carbamate
CID 172612180
2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide
CID 159982769
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255326
6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol
CID 165053787

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 146174292) is 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [N-]=[N+]=NCCCCC(=O)N1CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is WNNLJQLSOUPAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N8O6/c20-16(28)13-24-5-7-25(14-18(30)31)9-11-27(17(29)3-1-2-4-22-23-21)12-10-26(8-6-24)15-19(32)33/h1-15H2,(H2,20,28)(H,30,31)(H,32,33).
What are the key properties of 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 470.53 g/mol, XLogP of -1.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 146174292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).