6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

C24H37N5O11 — CID 171725878

IUPAC6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)CN2C(=O)CCC2=O)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H37N5O11/c30-17(13-29-19(31)3-4-20(29)32)1-2-18(24(39)40)28-11-9-26(15-22(35)36)7-5-25(14-21(33)34)6-8-27(10-12-28)16-23(37)38/h18H,1-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyPVMGGKGMAGGXMW-UHFFFAOYSA-N
MW571.58 g/mol
LogP-2.59
Rot. Bonds13

About 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (PubChem CID 171725878) has the molecular formula C24H37N5O11 and a molecular weight of 571.58 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
PubChem CID171725878
Molecular FormulaC24H37N5O11
Molecular Weight571.58 g/mol
Exact Mass571.25
IUPAC Name6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)CN2C(=O)CCC2=O)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H37N5O11/c30-17(13-29-19(31)3-4-20(29)32)1-2-18(24(39)40)28-11-9-26(15-22(35)36)7-5-25(14-21(33)34)6-8-27(10-12-28)16-23(37)38/h18H,1-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyPVMGGKGMAGGXMW-UHFFFAOYSA-N
XLogP-2.59
TPSA216.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 5-2.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The IUPAC name of 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (CID 171725878) is 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The canonical SMILES for 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)CN2C(=O)CCC2=O)C(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The InChIKey is PVMGGKGMAGGXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O11/c30-17(13-29-19(31)3-4-20(29)32)1-2-18(24(39)40)28-11-9-26(15-22(35)36)7-5-25(14-21(33)34)6-8-27(10-12-28)16-23(37)38/h18H,1-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid has a molecular weight of 571.58 g/mol, XLogP of -2.59, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is sourced from PubChem (CID 171725878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).