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

C18H29N5O8 — CID 88871185

IUPAC2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCNCCN(CC(=O)ON2C(=O)CCC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H29N5O8/c24-14-1-2-15(25)23(14)31-18(30)13-21-6-4-19-3-5-20(11-16(26)27)7-9-22(10-8-21)12-17(28)29/h19H,1-13H2,(H,26,27)(H,28,29)
InChIKeyDRRGPWVXFLGMNA-UHFFFAOYSA-N
MW443.46 g/mol
LogP-2.73
Rot. Bonds7

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

2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 88871185) has the molecular formula C18H29N5O8 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID88871185
Molecular FormulaC18H29N5O8
Molecular Weight443.46 g/mol
Exact Mass443.20
IUPAC Name2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCNCCN(CC(=O)ON2C(=O)CCC2=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H29N5O8/c24-14-1-2-15(25)23(14)31-18(30)13-21-6-4-19-3-5-20(11-16(26)27)7-9-22(10-8-21)12-17(28)29/h19H,1-13H2,(H,26,27)(H,28,29)
InChIKeyDRRGPWVXFLGMNA-UHFFFAOYSA-N
XLogP-2.73
TPSA160.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 5-2.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
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
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
ethane;2-piperazin-1-ylacetic acid
CID 143723779
pyrrolidin-1-yl 2-piperazin-1-ylacetate
CID 69133633
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
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) 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 89197439
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
(2,5-dioxopyrrolidin-1-yl) 3-[4-[2-oxo-2-(2-oxopyrrolidin-1-yl)oxyethyl]piperazin-1-yl]propanoate
CID 170246411

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 88871185) is 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCNCCN(CC(=O)ON2C(=O)CCC2=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is DRRGPWVXFLGMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O8/c24-14-1-2-15(25)23(14)31-18(30)13-21-6-4-19-3-5-20(11-16(26)27)7-9-22(10-8-21)12-17(28)29/h19H,1-13H2,(H,26,27)(H,28,29).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 443.46 g/mol, XLogP of -2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 88871185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).