2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H38N4O6 — CID 121480439

IUPAC2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C25H38N4O6/c1-21(30)16-26-8-9-27(17-22(2)31)11-14-29(15-13-28(12-10-26)18-24(32)33)19-25(34)35-20-23-6-4-3-5-7-23/h3-7H,8-20H2,1-2H3,(H,32,33)
InChIKeyPQGUOPYPOPPNMV-UHFFFAOYSA-N
MW490.60 g/mol
LogP0.21
Rot. Bonds10

About 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 121480439) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID121480439
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Name2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C25H38N4O6/c1-21(30)16-26-8-9-27(17-22(2)31)11-14-29(15-13-28(12-10-26)18-24(32)33)19-25(34)35-20-23-6-4-3-5-7-23/h3-7H,8-20H2,1-2H3,(H,32,33)
InChIKeyPQGUOPYPOPPNMV-UHFFFAOYSA-N
XLogP0.21
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91369234
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid
CID 59622837
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
CID 167020418
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 22971865
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 2-(3-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)acetate
CID 169194253

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 121480439) is 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is PQGUOPYPOPPNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6/c1-21(30)16-26-8-9-27(17-22(2)31)11-14-29(15-13-28(12-10-26)18-24(32)33)19-25(34)35-20-23-6-4-3-5-7-23/h3-7H,8-20H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 490.60 g/mol, XLogP of 0.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 121480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).