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

C18H31N5O6 — CID 123369647

IUPAC2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN1CCN(C)CCN(CC(=O)On2c(O)ccc2O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H31N5O6/c1-19-5-6-20(2)8-10-22(12-11-21(9-7-19)13-17(26)27)14-18(28)29-23-15(24)3-4-16(23)25/h3-4,24-25H,5-14H2,1-2H3,(H,26,27)
InChIKeyRWPDXLRSNJBKIL-UHFFFAOYSA-N
MW413.48 g/mol
LogP-1.58
Rot. Bonds5

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

2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 123369647) has the molecular formula C18H31N5O6 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID123369647
Molecular FormulaC18H31N5O6
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN1CCN(C)CCN(CC(=O)On2c(O)ccc2O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H31N5O6/c1-19-5-6-20(2)8-10-22(12-11-21(9-7-19)13-17(26)27)14-18(28)29-23-15(24)3-4-16(23)25/h3-4,24-25H,5-14H2,1-2H3,(H,26,27)
InChIKeyRWPDXLRSNJBKIL-UHFFFAOYSA-N
XLogP-1.58
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate
CID 123238025
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
CID 123695453
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
(2-oxopyrrolidin-1-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 86058728
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 177187558
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 123369647) is 2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN1CCN(C)CCN(CC(=O)On2c(O)ccc2O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is RWPDXLRSNJBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O6/c1-19-5-6-20(2)8-10-22(12-11-21(9-7-19)13-17(26)27)14-18(28)29-23-15(24)3-4-16(23)25/h3-4,24-25H,5-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 413.48 g/mol, XLogP of -1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 123369647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).