2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

C22H39N3O13 — CID 176706962

IUPAC2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=CNC(CC(=O)NCCOCCOCCOCC(=O)O)CC(=O)NCCOCCOCCOCC(=O)O
InChIInChI=1S/C22H39N3O13/c26-17-25-18(13-19(27)23-1-3-33-5-7-35-9-11-37-15-21(29)30)14-20(28)24-2-4-34-6-8-36-10-12-38-16-22(31)32/h17-18H,1-16H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H,31,32)
InChIKeySAHLBAJLQFHCSP-UHFFFAOYSA-N
MW553.56 g/mol
LogP-2.62
Rot. Bonds28

About 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 176706962) has the molecular formula C22H39N3O13 and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID176706962
Molecular FormulaC22H39N3O13
Molecular Weight553.56 g/mol
Exact Mass553.25
IUPAC Name2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=CNC(CC(=O)NCCOCCOCCOCC(=O)O)CC(=O)NCCOCCOCCOCC(=O)O
InChIInChI=1S/C22H39N3O13/c26-17-25-18(13-19(27)23-1-3-33-5-7-35-9-11-37-15-21(29)30)14-20(28)24-2-4-34-6-8-36-10-12-38-16-22(31)32/h17-18H,1-16H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H,31,32)
InChIKeySAHLBAJLQFHCSP-UHFFFAOYSA-N
XLogP-2.62
TPSA217.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (CID 176706962) is 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is O=CNC(CC(=O)NCCOCCOCCOCC(=O)O)CC(=O)NCCOCCOCCOCC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is SAHLBAJLQFHCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O13/c26-17-25-18(13-19(27)23-1-3-33-5-7-35-9-11-37-15-21(29)30)14-20(28)24-2-4-34-6-8-36-10-12-38-16-22(31)32/h17-18H,1-16H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H,31,32).
What are the key properties of 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 553.56 g/mol, XLogP of -2.62, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethylamino]-3-formamido-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 176706962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).