1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate

C29H42N4O11 — CID 90373392

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate
SMILESCC(OC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H42N4O11/c1-21(43-29(41)44-33-26(38)16-17-27(33)39)42-28(40)13-7-3-9-19-31-22(34)11-5-2-8-18-30-23(35)12-6-4-10-20-32-24(36)14-15-25(32)37/h14-15,21H,2-13,16-20H2,1H3,(H,30,35)(H,31,34)
InChIKeyJBNOSWGLBALRDF-UHFFFAOYSA-N
MW622.67 g/mol
LogP1.93
Rot. Bonds21

About 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate (PubChem CID 90373392) has the molecular formula C29H42N4O11 and a molecular weight of 622.67 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate
PubChem CID90373392
Molecular FormulaC29H42N4O11
Molecular Weight622.67 g/mol
Exact Mass622.29
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate
SMILESCC(OC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C29H42N4O11/c1-21(43-29(41)44-33-26(38)16-17-27(33)39)42-28(40)13-7-3-9-19-31-22(34)11-5-2-8-18-30-23(35)12-6-4-10-20-32-24(36)14-15-25(32)37/h14-15,21H,2-13,16-20H2,1H3,(H,30,35)(H,31,34)
InChIKeyJBNOSWGLBALRDF-UHFFFAOYSA-N
XLogP1.93
TPSA194.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate (CID 90373392) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate is CC(OC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate?
The InChIKey is JBNOSWGLBALRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O11/c1-21(43-29(41)44-33-26(38)16-17-27(33)39)42-28(40)13-7-3-9-19-31-22(34)11-5-2-8-18-30-23(35)12-6-4-10-20-32-24(36)14-15-25(32)37/h14-15,21H,2-13,16-20H2,1H3,(H,30,35)(H,31,34).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate has a molecular weight of 622.67 g/mol, XLogP of 1.93, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 6-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]hexanoate is sourced from PubChem (CID 90373392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).