2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate

C41H61N7O17 — CID 59689045

IUPAC2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate
SMILESCC(=O)CN(CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C41H61N7O17/c1-31(49)30-46(18-22-62-38(56)28-44-40(58)64-26-24-60-20-14-42-32(50)8-4-2-6-16-47-34(52)10-11-35(47)53)19-23-63-39(57)29-45-41(59)65-27-25-61-21-15-43-33(51)9-5-3-7-17-48-36(54)12-13-37(48)55/h10-13H,2-9,14-30H2,1H3,(H,42,50)(H,43,51)(H,44,58)(H,45,59)
InChIKeyJXPBWDYTYUMRHF-UHFFFAOYSA-N
MW923.97 g/mol
LogP-1.35
Rot. Bonds36

About 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate

2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate (PubChem CID 59689045) has the molecular formula C41H61N7O17 and a molecular weight of 923.97 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate
PubChem CID59689045
Molecular FormulaC41H61N7O17
Molecular Weight923.97 g/mol
Exact Mass923.41
IUPAC Name2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate
SMILESCC(=O)CN(CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C41H61N7O17/c1-31(49)30-46(18-22-62-38(56)28-44-40(58)64-26-24-60-20-14-42-32(50)8-4-2-6-16-47-34(52)10-11-35(47)53)19-23-63-39(57)29-45-41(59)65-27-25-61-21-15-43-33(51)9-5-3-7-17-48-36(54)12-13-37(48)55/h10-13H,2-9,14-30H2,1H3,(H,42,50)(H,43,51)(H,44,58)(H,45,59)
InChIKeyJXPBWDYTYUMRHF-UHFFFAOYSA-N
XLogP-1.35
TPSA300.99 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.97
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate?
The IUPAC name of 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate (CID 59689045) is 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate.
What is the SMILES notation for 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate?
The canonical SMILES for 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate is CC(=O)CN(CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate?
The InChIKey is JXPBWDYTYUMRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N7O17/c1-31(49)30-46(18-22-62-38(56)28-44-40(58)64-26-24-60-20-14-42-32(50)8-4-2-6-16-47-34(52)10-11-35(47)53)19-23-63-39(57)29-45-41(59)65-27-25-61-21-15-43-33(51)9-5-3-7-17-48-36(54)12-13-37(48)55/h10-13H,2-9,14-30H2,1H3,(H,42,50)(H,43,51)(H,44,58)(H,45,59).
What are the key properties of 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate?
2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate has a molecular weight of 923.97 g/mol, XLogP of -1.35, 36 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-(2-oxopropyl)amino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate is sourced from PubChem (CID 59689045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).