pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H31N5O10 — CID 66653583

IUPACpyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C1C=CC(=O)N1
InChIInChI=1S/C16H28N4O8.C4H3NO2/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;6-3-1-2-4(7)5-3/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);1-2H,(H,5,6,7)
InChIKeyGGMLLMKDCMHEAB-UHFFFAOYSA-N
MW501.49 g/mol
LogP-3.25
Rot. Bonds8

About pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 66653583) has the molecular formula C20H31N5O10 and a molecular weight of 501.49 g/mol. Its IUPAC name is pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Namepyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID66653583
Molecular FormulaC20H31N5O10
Molecular Weight501.49 g/mol
Exact Mass501.21
IUPAC Namepyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C1C=CC(=O)N1
InChIInChI=1S/C16H28N4O8.C4H3NO2/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;6-3-1-2-4(7)5-3/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);1-2H,(H,5,6,7)
InChIKeyGGMLLMKDCMHEAB-UHFFFAOYSA-N
XLogP-3.25
TPSA208.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 5-3.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 66653583) is pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C1C=CC(=O)N1.
What is the InChIKey of pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is GGMLLMKDCMHEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8.C4H3NO2/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;6-3-1-2-4(7)5-3/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);1-2H,(H,5,6,7).
What are the key properties of pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 501.49 g/mol, XLogP of -3.25, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-2,5-dione;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 66653583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).