5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid

C18H26N4O7 — CID 162768413

IUPAC5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)CN1/C=C\N(Cc2ccc(C(=O)O)o2)CCN(CC(=O)O)CCNCC1
InChIInChI=1S/C18H26N4O7/c23-16(24)12-20-5-3-19-4-6-21(13-17(25)26)8-10-22(9-7-20)11-14-1-2-15(29-14)18(27)28/h1-2,7,9,19H,3-6,8,10-13H2,(H,23,24)(H,25,26)(H,27,28)/b9-7-
InChIKeyAGCWOJHRLMTCGP-CLFYSBASSA-N
MW410.43 g/mol
LogP-0.37
Rot. Bonds7

About 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid

5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 162768413) has the molecular formula C18H26N4O7 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid
PubChem CID162768413
Molecular FormulaC18H26N4O7
Molecular Weight410.43 g/mol
Exact Mass410.18
IUPAC Name5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)CN1/C=C\N(Cc2ccc(C(=O)O)o2)CCN(CC(=O)O)CCNCC1
InChIInChI=1S/C18H26N4O7/c23-16(24)12-20-5-3-19-4-6-21(13-17(25)26)8-10-22(9-7-20)11-14-1-2-15(29-14)18(27)28/h1-2,7,9,19H,3-6,8,10-13H2,(H,23,24)(H,25,26)(H,27,28)/b9-7-
InChIKeyAGCWOJHRLMTCGP-CLFYSBASSA-N
XLogP-0.37
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768440
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
5-[(4-ethylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 20992392
2-[4-[2-(4-aminophenyl)ethyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89349171
ethane;2-piperazin-1-ylacetic acid
CID 143723779
5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid
CID 82323103
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768411
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014

Frequently Asked Questions

What is the IUPAC name of 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid (CID 162768413) is 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid is O=C(O)CN1/C=C\N(Cc2ccc(C(=O)O)o2)CCN(CC(=O)O)CCNCC1.
What is the InChIKey of 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is AGCWOJHRLMTCGP-CLFYSBASSA-N. The full InChI is InChI=1S/C18H26N4O7/c23-16(24)12-20-5-3-19-4-6-21(13-17(25)26)8-10-22(9-7-20)11-14-1-2-15(29-14)18(27)28/h1-2,7,9,19H,3-6,8,10-13H2,(H,23,24)(H,25,26)(H,27,28)/b9-7-.
What are the key properties of 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid?
5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of -0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(11Z)-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 162768413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).