2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

C20H38N4O8 — CID 177168560

IUPAC2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
SMILESCC(C)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CO
InChIInChI=1S/C19H36N4O6.CH2O2/c1-15(2)16(3)23-10-8-21(13-18(26)27)6-4-20(12-17(24)25)5-7-22(9-11-23)14-19(28)29;2-1-3/h15-16H,4-14H2,1-3H3,(H,24,25)(H,26,27)(H,28,29);1H,(H,2,3)
InChIKeyDYZAOXWXQZBNES-UHFFFAOYSA-N
MW462.54 g/mol
LogP-0.79
Rot. Bonds8

About 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (PubChem CID 177168560) has the molecular formula C20H38N4O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
PubChem CID177168560
Molecular FormulaC20H38N4O8
Molecular Weight462.54 g/mol
Exact Mass462.27
IUPAC Name2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
SMILESCC(C)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CO
InChIInChI=1S/C19H36N4O6.CH2O2/c1-15(2)16(3)23-10-8-21(13-18(26)27)6-4-20(12-17(24)25)5-7-22(9-11-23)14-19(28)29;2-1-3/h15-16H,4-14H2,1-3H3,(H,24,25)(H,26,27)(H,28,29);1H,(H,2,3)
InChIKeyDYZAOXWXQZBNES-UHFFFAOYSA-N
XLogP-0.79
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,10-bis(2-fluoro-2-oxoethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl fluoride;formyl fluoride
CID 177133639
(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 171599562
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167028279
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[methyl(3-methylbutan-2-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 61200830
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal
CID 156732039
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 168845950
2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 87762113

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (CID 177168560) is 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is CC(C)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CO.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
The InChIKey is DYZAOXWXQZBNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6.CH2O2/c1-15(2)16(3)23-10-8-21(13-18(26)27)6-4-20(12-17(24)25)5-7-22(9-11-23)14-19(28)29;2-1-3/h15-16H,4-14H2,1-3H3,(H,24,25)(H,26,27)(H,28,29);1H,(H,2,3).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid has a molecular weight of 462.54 g/mol, XLogP of -0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is sourced from PubChem (CID 177168560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).