2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid

C22H32N4O8 — CID 171086981

IUPAC2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
SMILESCC(C)C(=O)COc1ccc2nc1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C2
InChIInChI=1S/C22H32N4O8/c1-15(2)18(27)14-34-19-4-3-16-9-25(12-21(30)31)7-5-24(11-20(28)29)6-8-26(13-22(32)33)10-17(19)23-16/h3-4,15H,5-14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyDHJQKHSMYXRYIF-UHFFFAOYSA-N
MW480.52 g/mol
LogP-0.14
Rot. Bonds10

About 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid

2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid (PubChem CID 171086981) has the molecular formula C22H32N4O8 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
PubChem CID171086981
Molecular FormulaC22H32N4O8
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC Name2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
SMILESCC(C)C(=O)COc1ccc2nc1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C2
InChIInChI=1S/C22H32N4O8/c1-15(2)18(27)14-34-19-4-3-16-9-25(12-21(30)31)7-5-24(11-20(28)29)6-8-26(13-22(32)33)10-17(19)23-16/h3-4,15H,5-14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyDHJQKHSMYXRYIF-UHFFFAOYSA-N
XLogP-0.14
TPSA160.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid with MolForge

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Related Compounds

2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
CID 102476587
2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
CID 58085161
2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 18517251
2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid
CID 10898500
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
CID 177035894
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633
2-[6,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxo-5-(propylamino)pentanoic acid
CID 163637486

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid?
The IUPAC name of 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid (CID 171086981) is 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid.
What is the SMILES notation for 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid?
The canonical SMILES for 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid is CC(C)C(=O)COc1ccc2nc1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C2.
What is the InChIKey of 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid?
The InChIKey is DHJQKHSMYXRYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8/c1-15(2)18(27)14-34-19-4-3-16-9-25(12-21(30)31)7-5-24(11-20(28)29)6-8-26(13-22(32)33)10-17(19)23-16/h3-4,15H,5-14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid?
2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid has a molecular weight of 480.52 g/mol, XLogP of -0.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid is sourced from PubChem (CID 171086981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).