2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C17H32N4O7 — CID 161292810

IUPAC2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(O)CN1CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H32N4O7/c1-15(23)10-18-2-3-19(11-16(24)25)4-5-20(12-17(26)27)7-9-21(8-6-18)13-28-14-22/h14-15,23H,2-13H2,1H3,(H,24,25)(H,26,27)
InChIKeyNSDNVQIWSMBSGD-UHFFFAOYSA-N
MW404.46 g/mol
LogP-2.11
Rot. Bonds9

About 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 161292810) has the molecular formula C17H32N4O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID161292810
Molecular FormulaC17H32N4O7
Molecular Weight404.46 g/mol
Exact Mass404.23
IUPAC Name2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(O)CN1CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H32N4O7/c1-15(23)10-18-2-3-19(11-16(24)25)4-5-20(12-17(26)27)7-9-21(8-6-18)13-28-14-22/h14-15,23H,2-13H2,1H3,(H,24,25)(H,26,27)
InChIKeyNSDNVQIWSMBSGD-UHFFFAOYSA-N
XLogP-2.11
TPSA134.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 58076527
2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
CID 159172454
2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
CID 172528167
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106
2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157395207
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]acetic acid
CID 56716645

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 161292810) is 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(O)CN1CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is NSDNVQIWSMBSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O7/c1-15(23)10-18-2-3-19(11-16(24)25)4-5-20(12-17(26)27)7-9-21(8-6-18)13-28-14-22/h14-15,23H,2-13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 404.46 g/mol, XLogP of -2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 161292810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).