2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid

C24H38N4O4 — CID 129120451

IUPAC2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
SMILESCc1ccc(CC2CN3CCN(CCCN(CC(=O)O)CC3)CCN(CC(=O)O)C2)cc1
InChIInChI=1S/C24H38N4O4/c1-20-3-5-21(6-4-20)15-22-16-27-11-9-25(10-14-28(17-22)19-24(31)32)7-2-8-26(12-13-27)18-23(29)30/h3-6,22H,2,7-19H2,1H3,(H,29,30)(H,31,32)
InChIKeyGJVNEXDBOAMDKD-UHFFFAOYSA-N
MW446.59 g/mol
LogP0.95
Rot. Bonds6

About 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid

2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid (PubChem CID 129120451) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
PubChem CID129120451
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
SMILESCc1ccc(CC2CN3CCN(CCCN(CC(=O)O)CC3)CCN(CC(=O)O)C2)cc1
InChIInChI=1S/C24H38N4O4/c1-20-3-5-21(6-4-20)15-22-16-27-11-9-25(10-14-28(17-22)19-24(31)32)7-2-8-26(12-13-27)18-23(29)30/h3-6,22H,2,7-19H2,1H3,(H,29,30)(H,31,32)
InChIKeyGJVNEXDBOAMDKD-UHFFFAOYSA-N
XLogP0.95
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid with MolForge

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Related Compounds

2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 101359922
2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869655
CID 171639897
CID 171639897
2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 88869664
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid
CID 162773312
2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 177221369
ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966263
tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 122382577
2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid
CID 164792775
2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid
CID 129089329

Frequently Asked Questions

What is the IUPAC name of 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
The IUPAC name of 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid (CID 129120451) is 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid.
What is the SMILES notation for 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
The canonical SMILES for 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid is Cc1ccc(CC2CN3CCN(CCCN(CC(=O)O)CC3)CCN(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
The InChIKey is GJVNEXDBOAMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-20-3-5-21(6-4-20)15-22-16-27-11-9-25(10-14-28(17-22)19-24(31)32)7-2-8-26(12-13-27)18-23(29)30/h3-6,22H,2,7-19H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid has a molecular weight of 446.59 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid is sourced from PubChem (CID 129120451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).