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

C21H33N5O9 — CID 142372391

IUPAC2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=C1CCC(=O)N1OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H33N5O9/c1-16-2-3-17(27)26(16)35-21(34)15-25-10-8-23(13-19(30)31)6-4-22(12-18(28)29)5-7-24(9-11-25)14-20(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyBCDMRIIVWBVSHS-UHFFFAOYSA-N
MW499.52 g/mol
LogP-1.94
Rot. Bonds9

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

2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 142372391) has the molecular formula C21H33N5O9 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID142372391
Molecular FormulaC21H33N5O9
Molecular Weight499.52 g/mol
Exact Mass499.23
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=C1CCC(=O)N1OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H33N5O9/c1-16-2-3-17(27)26(16)35-21(34)15-25-10-8-23(13-19(30)31)6-4-22(12-18(28)29)5-7-24(9-11-25)14-20(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyBCDMRIIVWBVSHS-UHFFFAOYSA-N
XLogP-1.94
TPSA171.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 88871185
2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid
CID 158963136
CID 171653993
CID 171653993
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
tert-butyl 2-[7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 162131935
(2,5-dioxopyrrolidin-1-yl) 3-[4-[2-oxo-2-(2-oxopyrrolidin-1-yl)oxyethyl]piperazin-1-yl]propanoate
CID 170246411
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 89197439
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
2-[4,7-bis(carboxymethyl)-10-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146551010
(2-methylidene-5-oxopyrrolidin-1-yl) 3-propylsulfanylpropanoate
CID 154964233
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid
CID 71344677

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 142372391) is 2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=C1CCC(=O)N1OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BCDMRIIVWBVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O9/c1-16-2-3-17(27)26(16)35-21(34)15-25-10-8-23(13-19(30)31)6-4-22(12-18(28)29)5-7-24(9-11-25)14-20(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 499.52 g/mol, XLogP of -1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 142372391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).