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

C20H37N5O8 — CID 171507810

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)CONC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H37N5O8/c1-16(2)15-33-21-17(26)11-22-3-5-23(12-18(27)28)7-9-25(14-20(31)32)10-8-24(6-4-22)13-19(29)30/h16H,3-15H2,1-2H3,(H,21,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyYROLUKZGLDZIKX-UHFFFAOYSA-N
MW475.54 g/mol
LogP-1.83
Rot. Bonds11

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

2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171507810) has the molecular formula C20H37N5O8 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171507810
Molecular FormulaC20H37N5O8
Molecular Weight475.54 g/mol
Exact Mass475.26
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)CONC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H37N5O8/c1-16(2)15-33-21-17(26)11-22-3-5-23(12-18(27)28)7-9-25(14-20(31)32)10-8-24(6-4-22)13-19(29)30/h16H,3-15H2,1-2H3,(H,21,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyYROLUKZGLDZIKX-UHFFFAOYSA-N
XLogP-1.83
TPSA163.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632161
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 155097087
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 59282721
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118499456
N-(2-methylpropoxy)butanamide
CID 87986570

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171507810) is 2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CONC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is YROLUKZGLDZIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O8/c1-16(2)15-33-21-17(26)11-22-3-5-23(12-18(27)28)7-9-25(14-20(31)32)10-8-24(6-4-22)13-19(29)30/h16H,3-15H2,1-2H3,(H,21,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 475.54 g/mol, XLogP of -1.83, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-(2-methylpropoxyamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171507810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).