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

C39H59N7O16 — CID 59689043

IUPAC2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-methylamino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate
SMILESCN(CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C39H59N7O16/c1-44(18-22-59-36(53)28-42-38(55)61-26-24-57-20-14-40-30(47)8-4-2-6-16-45-32(49)10-11-33(45)50)19-23-60-37(54)29-43-39(56)62-27-25-58-21-15-41-31(48)9-5-3-7-17-46-34(51)12-13-35(46)52/h10-13H,2-9,14-29H2,1H3,(H,40,47)(H,41,48)(H,42,55)(H,43,56)
InChIKeyAGYGNFKZQUETKW-UHFFFAOYSA-N
MW881.93 g/mol
LogP-1.31
Rot. Bonds34

About 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-methylamino]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-methylamino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate (PubChem CID 59689043) has the molecular formula C39H59N7O16 and a molecular weight of 881.93 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-methylamino]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-methylamino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate
PubChem CID59689043
Molecular FormulaC39H59N7O16
Molecular Weight881.93 g/mol
Exact Mass881.40
IUPAC Name2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-methylamino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate
SMILESCN(CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CNC(=O)OCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C39H59N7O16/c1-44(18-22-59-36(53)28-42-38(55)61-26-24-57-20-14-40-30(47)8-4-2-6-16-45-32(49)10-11-33(45)50)19-23-60-37(54)29-43-39(56)62-27-25-58-21-15-41-31(48)9-5-3-7-17-46-34(51)12-13-35(46)52/h10-13H,2-9,14-29H2,1H3,(H,40,47)(H,41,48)(H,42,55)(H,43,56)
InChIKeyAGYGNFKZQUETKW-UHFFFAOYSA-N
XLogP-1.31
TPSA283.92 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.93
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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-methylamino]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-methylamino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate (CID 59689043) is 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-methylamino]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-methylamino]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-methylamino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate is 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-methylamino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate?
The InChIKey is AGYGNFKZQUETKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N7O16/c1-44(18-22-59-36(53)28-42-38(55)61-26-24-57-20-14-40-30(47)8-4-2-6-16-45-32(49)10-11-33(45)50)19-23-60-37(54)29-43-39(56)62-27-25-58-21-15-41-31(48)9-5-3-7-17-46-34(51)12-13-35(46)52/h10-13H,2-9,14-29H2,1H3,(H,40,47)(H,41,48)(H,42,55)(H,43,56).
What are the key properties of 2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetyl]oxyethyl-methylamino]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-methylamino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate has a molecular weight of 881.93 g/mol, XLogP of -1.31, 34 rotatable bonds, 4 hydrogen bond donors, and 17 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-methylamino]ethyl 2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxycarbonylamino]acetate is sourced from PubChem (CID 59689043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).