2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid

C21H33N3O6 — CID 90138498

IUPAC2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(CCCCN2C(=O)C=CC2=O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C21H33N3O6/c25-18-8-9-19(26)24(18)12-2-1-5-17-6-3-10-22(15-20(27)28)13-14-23(11-4-7-17)16-21(29)30/h8-9,17H,1-7,10-16H2,(H,27,28)(H,29,30)
InChIKeyIEVKWLHQFOKBGE-UHFFFAOYSA-N
MW423.51 g/mol
LogP1.05
Rot. Bonds9

About 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid

2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid (PubChem CID 90138498) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid
PubChem CID90138498
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(CCCCN2C(=O)C=CC2=O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C21H33N3O6/c25-18-8-9-19(26)24(18)12-2-1-5-17-6-3-10-22(15-20(27)28)13-14-23(11-4-7-17)16-21(29)30/h8-9,17H,1-7,10-16H2,(H,27,28)(H,29,30)
InChIKeyIEVKWLHQFOKBGE-UHFFFAOYSA-N
XLogP1.05
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[((7-Maleimidoheptyl)imino)bis(ethylenenitrilo)]tetraacetic acid
CID 19693325
2-[[2-[Bis(carboxymethyl)amino]-7-(2,5-dioxopyrrol-1-yl)heptyl]-(carboxymethyl)amino]acetic acid
CID 20147597

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid (CID 90138498) is 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid is O=C(O)CN1CCCC(CCCCN2C(=O)C=CC2=O)CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid?
The InChIKey is IEVKWLHQFOKBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O6/c25-18-8-9-19(26)24(18)12-2-1-5-17-6-3-10-22(15-20(27)28)13-14-23(11-4-7-17)16-21(29)30/h8-9,17H,1-7,10-16H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid?
2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid has a molecular weight of 423.51 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-8-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,4-diazacycloundec-1-yl]acetic acid is sourced from PubChem (CID 90138498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).