4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid

C30H48N2O12 — CID 73460994

IUPAC4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNCCOC(=O)CCCCCOC(=O)C=CC(=O)O)CCOC(=O)CCCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C30H48N2O12/c1-2-3-18-32(20-24-44-28(38)11-7-5-9-22-42-30(40)15-13-26(35)36)19-16-31-17-23-43-27(37)10-6-4-8-21-41-29(39)14-12-25(33)34/h12-15,31H,2-11,16-24H2,1H3,(H,33,34)(H,35,36)
InChIKeyPQZDBPIUUJEPGR-UHFFFAOYSA-N
MW628.72 g/mol
LogP2.25
Rot. Bonds28

About 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid

4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid (PubChem CID 73460994) has the molecular formula C30H48N2O12 and a molecular weight of 628.72 g/mol. Its IUPAC name is 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid
PubChem CID73460994
Molecular FormulaC30H48N2O12
Molecular Weight628.72 g/mol
Exact Mass628.32
IUPAC Name4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNCCOC(=O)CCCCCOC(=O)C=CC(=O)O)CCOC(=O)CCCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C30H48N2O12/c1-2-3-18-32(20-24-44-28(38)11-7-5-9-22-42-30(40)15-13-26(35)36)19-16-31-17-23-43-27(37)10-6-4-8-21-41-29(39)14-12-25(33)34/h12-15,31H,2-11,16-24H2,1H3,(H,33,34)(H,35,36)
InChIKeyPQZDBPIUUJEPGR-UHFFFAOYSA-N
XLogP2.25
TPSA195.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic 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 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid (CID 73460994) is 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid is CCCCN(CCNCCOC(=O)CCCCCOC(=O)C=CC(=O)O)CCOC(=O)CCCCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid?
The InChIKey is PQZDBPIUUJEPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O12/c1-2-3-18-32(20-24-44-28(38)11-7-5-9-22-42-30(40)15-13-26(35)36)19-16-31-17-23-43-27(37)10-6-4-8-21-41-29(39)14-12-25(33)34/h12-15,31H,2-11,16-24H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid?
4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid has a molecular weight of 628.72 g/mol, XLogP of 2.25, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[2-[butyl-[2-[6-(3-carboxyprop-2-enoyloxy)hexanoyloxy]ethyl]amino]ethylamino]ethoxy]-6-oxohexoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 73460994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).