2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid

C30H34N2O15 — CID 125154518

IUPAC2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1cc(CC=O)ccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C30H34N2O15/c1-20(34)44-18-46-29(40)16-32(17-30(41)47-19-45-21(2)35)24-13-22(9-10-33)7-8-26(24)43-12-11-42-25-6-4-3-5-23(25)31(14-27(36)37)15-28(38)39/h3-8,10,13H,9,11-12,14-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyFOFJZFJYYGWLNI-UHFFFAOYSA-N
MW662.60 g/mol
LogP0.80
Rot. Bonds21

About 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid

2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid (PubChem CID 125154518) has the molecular formula C30H34N2O15 and a molecular weight of 662.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
PubChem CID125154518
Molecular FormulaC30H34N2O15
Molecular Weight662.60 g/mol
Exact Mass662.20
IUPAC Name2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1cc(CC=O)ccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C30H34N2O15/c1-20(34)44-18-46-29(40)16-32(17-30(41)47-19-45-21(2)35)24-13-22(9-10-33)7-8-26(24)43-12-11-42-25-6-4-3-5-23(25)31(14-27(36)37)15-28(38)39/h3-8,10,13H,9,11-12,14-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyFOFJZFJYYGWLNI-UHFFFAOYSA-N
XLogP0.80
TPSA221.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid (CID 125154518) is 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1cc(CC=O)ccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The InChIKey is FOFJZFJYYGWLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O15/c1-20(34)44-18-46-29(40)16-32(17-30(41)47-19-45-21(2)35)24-13-22(9-10-33)7-8-26(24)43-12-11-42-25-6-4-3-5-23(25)31(14-27(36)37)15-28(38)39/h3-8,10,13H,9,11-12,14-19H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid has a molecular weight of 662.60 g/mol, XLogP of 0.80, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid is sourced from PubChem (CID 125154518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).