2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate

C40H65N5O21 — CID 23545232

IUPAC2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate
SMILESCCCOC(=O)NCCOCCOC(=O)COCC(=O)OCCN(CCOC(=O)COCC(=O)OCCOCCNC(=O)OCCC)CC(=O)NCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C40H65N5O21/c1-3-13-65-39(53)42-8-16-56-23-25-63-37(51)30-59-28-35(49)61-19-10-44(27-32(46)41-7-15-55-21-22-58-18-12-45-33(47)5-6-34(45)48)11-20-62-36(50)29-60-31-38(52)64-26-24-57-17-9-43-40(54)66-14-4-2/h5-6H,3-4,7-31H2,1-2H3,(H,41,46)(H,42,53)(H,43,54)
InChIKeyJHFJCWUPNZIKHW-UHFFFAOYSA-N
MW951.97 g/mol
LogP-2.13
Rot. Bonds41

About 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate

2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate (PubChem CID 23545232) has the molecular formula C40H65N5O21 and a molecular weight of 951.97 g/mol. Its IUPAC name is 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate
PubChem CID23545232
Molecular FormulaC40H65N5O21
Molecular Weight951.97 g/mol
Exact Mass951.42
IUPAC Name2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate
SMILESCCCOC(=O)NCCOCCOC(=O)COCC(=O)OCCN(CCOC(=O)COCC(=O)OCCOCCNC(=O)OCCC)CC(=O)NCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C40H65N5O21/c1-3-13-65-39(53)42-8-16-56-23-25-63-37(51)30-59-28-35(49)61-19-10-44(27-32(46)41-7-15-55-21-22-58-18-12-45-33(47)5-6-34(45)48)11-20-62-36(50)29-60-31-38(52)64-26-24-57-17-9-43-40(54)66-14-4-2/h5-6H,3-4,7-31H2,1-2H3,(H,41,46)(H,42,53)(H,43,54)
InChIKeyJHFJCWUPNZIKHW-UHFFFAOYSA-N
XLogP-2.13
TPSA306.96 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.97
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate (CID 23545232) is 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate is CCCOC(=O)NCCOCCOC(=O)COCC(=O)OCCN(CCOC(=O)COCC(=O)OCCOCCNC(=O)OCCC)CC(=O)NCCOCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is JHFJCWUPNZIKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N5O21/c1-3-13-65-39(53)42-8-16-56-23-25-63-37(51)30-59-28-35(49)61-19-10-44(27-32(46)41-7-15-55-21-22-58-18-12-45-33(47)5-6-34(45)48)11-20-62-36(50)29-60-31-38(52)64-26-24-57-17-9-43-40(54)66-14-4-2/h5-6H,3-4,7-31H2,1-2H3,(H,41,46)(H,42,53)(H,43,54).
What are the key properties of 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate?
2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 951.97 g/mol, XLogP of -2.13, 41 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-oxo-2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 23545232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).