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

C16H31N5O6 — CID 170255326

IUPAC2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)CN1CCN(CCO)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H31N5O6/c17-14(23)11-19-3-1-18(9-10-22)2-4-20(12-15(24)25)7-8-21(6-5-19)13-16(26)27/h22H,1-13H2,(H2,17,23)(H,24,25)(H,26,27)
InChIKeyUCWZQGXWFPIHPD-UHFFFAOYSA-N
MW389.45 g/mol
LogP-3.15
Rot. Bonds8

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

2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170255326) has the molecular formula C16H31N5O6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170255326
Molecular FormulaC16H31N5O6
Molecular Weight389.45 g/mol
Exact Mass389.23
IUPAC Name2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(=O)CN1CCN(CCO)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H31N5O6/c17-14(23)11-19-3-1-18(9-10-22)2-4-20(12-15(24)25)7-8-21(6-5-19)13-16(26)27/h22H,1-13H2,(H2,17,23)(H,24,25)(H,26,27)
InChIKeyUCWZQGXWFPIHPD-UHFFFAOYSA-N
XLogP-3.15
TPSA150.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 5-3.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[7-(2-amino-2-oxoethyl)-4,10-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101001022
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetamide
CID 63309616
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
2-[4-(2-hydroxyethyl)-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 118327114
2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155224329
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801
2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid
CID 62823266
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
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
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-(3-aminopropyl)piperazin-1-yl]acetic acid
CID 63653557

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170255326) is 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(=O)CN1CCN(CCO)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is UCWZQGXWFPIHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O6/c17-14(23)11-19-3-1-18(9-10-22)2-4-20(12-15(24)25)7-8-21(6-5-19)13-16(26)27/h22H,1-13H2,(H2,17,23)(H,24,25)(H,26,27).
What are the key properties of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 389.45 g/mol, XLogP of -3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170255326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).