2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H31N5O10 — CID 90779802

IUPAC2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)On2c(O)ccc2O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H31N5O10/c26-15-1-2-16(27)25(15)35-20(34)14-24-9-7-22(12-18(30)31)5-3-21(11-17(28)29)4-6-23(8-10-24)13-19(32)33/h1-2,26-27H,3-14H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyZGDCJGRULNMMFL-UHFFFAOYSA-N
MW501.49 g/mol
LogP-2.67
Rot. Bonds9

About 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 90779802) has the molecular formula C20H31N5O10 and a molecular weight of 501.49 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID90779802
Molecular FormulaC20H31N5O10
Molecular Weight501.49 g/mol
Exact Mass501.21
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)On2c(O)ccc2O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H31N5O10/c26-15-1-2-16(27)25(15)35-20(34)14-24-9-7-22(12-18(30)31)5-3-21(11-17(28)29)4-6-23(8-10-24)13-19(32)33/h1-2,26-27H,3-14H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyZGDCJGRULNMMFL-UHFFFAOYSA-N
XLogP-2.67
TPSA196.55 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 3-azidopropanoate
CID 91615862
(2,5-Dihydroxypyrrol-1-yl) 2-tritioacetate
CID 53633348
(2,5-Dihydroxypyrrol-1-yl) 2,2-ditritioacetate
CID 53633349
(2,5-Dihydroxypyrrol-1-yl) 2-deuterioacetate
CID 53633350
(2,5-Dihydroxypyrrol-1-yl) 2,2,2-tritritioacetate
CID 53633351
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313
(2,5-Dihydroxypyrrol-1-yl) 2-aminoacetate
CID 53728945
Tert-butyl 2-(2,5-dihydroxypyrrol-1-yl)acetate
CID 53877464

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 90779802) is 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)On2c(O)ccc2O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ZGDCJGRULNMMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O10/c26-15-1-2-16(27)25(15)35-20(34)14-24-9-7-22(12-18(30)31)5-3-21(11-17(28)29)4-6-23(8-10-24)13-19(32)33/h1-2,26-27H,3-14H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 501.49 g/mol, XLogP of -2.67, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 90779802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).