2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid

C25H40N4O8 — CID 118175497

IUPAC2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
SMILESO=COCN1CCCN2CCN(CC(=O)O)CCCN(CC1)CC(CCC(=O)OC1C(=O)CCC1=O)C2
InChIInChI=1S/C25H40N4O8/c30-19-36-18-29-10-2-8-26-11-12-28(17-23(33)34)9-1-7-27(13-14-29)16-20(15-26)3-6-24(35)37-25-21(31)4-5-22(25)32/h19-20,25H,1-18H2,(H,33,34)
InChIKeyVZZYMGKRWMFPET-UHFFFAOYSA-N
MW524.62 g/mol
LogP-0.54
Rot. Bonds9

About 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid

2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid (PubChem CID 118175497) has the molecular formula C25H40N4O8 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
PubChem CID118175497
Molecular FormulaC25H40N4O8
Molecular Weight524.62 g/mol
Exact Mass524.28
IUPAC Name2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
SMILESO=COCN1CCCN2CCN(CC(=O)O)CCCN(CC1)CC(CCC(=O)OC1C(=O)CCC1=O)C2
InChIInChI=1S/C25H40N4O8/c30-19-36-18-29-10-2-8-26-11-12-28(17-23(33)34)9-1-7-27(13-14-29)16-20(15-26)3-6-24(35)37-25-21(31)4-5-22(25)32/h19-20,25H,1-18H2,(H,33,34)
InChIKeyVZZYMGKRWMFPET-UHFFFAOYSA-N
XLogP-0.54
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The IUPAC name of 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid (CID 118175497) is 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid.
What is the SMILES notation for 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The canonical SMILES for 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid is O=COCN1CCCN2CCN(CC(=O)O)CCCN(CC1)CC(CCC(=O)OC1C(=O)CCC1=O)C2.
What is the InChIKey of 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The InChIKey is VZZYMGKRWMFPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O8/c30-19-36-18-29-10-2-8-26-11-12-28(17-23(33)34)9-1-7-27(13-14-29)16-20(15-26)3-6-24(35)37-25-21(31)4-5-22(25)32/h19-20,25H,1-18H2,(H,33,34).
What are the key properties of 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid has a molecular weight of 524.62 g/mol, XLogP of -0.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid is sourced from PubChem (CID 118175497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).