2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide

C19H31N5O7 — CID 23558127

IUPAC2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESNC(=O)C(N)CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H31N5O7/c20-14(19(21)29)3-1-2-7-22-16(26)13-31-12-11-30-10-8-23-15(25)6-9-24-17(27)4-5-18(24)28/h4-5,14H,1-3,6-13,20H2,(H2,21,29)(H,22,26)(H,23,25)
InChIKeyAQZQXQIPSUETMO-UHFFFAOYSA-N
MW441.49 g/mol
LogP-2.45
Rot. Bonds17

About 2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide

2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 23558127) has the molecular formula C19H31N5O7 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
PubChem CID23558127
Molecular FormulaC19H31N5O7
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESNC(=O)C(N)CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H31N5O7/c20-14(19(21)29)3-1-2-7-22-16(26)13-31-12-11-30-10-8-23-15(25)6-9-24-17(27)4-5-18(24)28/h4-5,14H,1-3,6-13,20H2,(H2,21,29)(H,22,26)(H,23,25)
InChIKeyAQZQXQIPSUETMO-UHFFFAOYSA-N
XLogP-2.45
TPSA183.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The IUPAC name of 2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (CID 23558127) is 2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for 2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for 2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is NC(=O)C(N)CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The InChIKey is AQZQXQIPSUETMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O7/c20-14(19(21)29)3-1-2-7-22-16(26)13-31-12-11-30-10-8-23-15(25)6-9-24-17(27)4-5-18(24)28/h4-5,14H,1-3,6-13,20H2,(H2,21,29)(H,22,26)(H,23,25).
What are the key properties of 2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 441.49 g/mol, XLogP of -2.45, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 23558127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).