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

C20H33N5O7 — CID 58932749

IUPAC2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESNCC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C20H33N5O7/c21-13-15(20(22)30)3-1-2-7-23-17(27)14-32-12-11-31-10-8-24-16(26)6-9-25-18(28)4-5-19(25)29/h4-5,15H,1-3,6-14,21H2,(H2,22,30)(H,23,27)(H,24,26)
InChIKeyUWFZMHFTDCJUFL-UHFFFAOYSA-N
MW455.51 g/mol
LogP-2.20
Rot. Bonds18

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

2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 58932749) has the molecular formula C20H33N5O7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
PubChem CID58932749
Molecular FormulaC20H33N5O7
Molecular Weight455.51 g/mol
Exact Mass455.24
IUPAC Name2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESNCC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C20H33N5O7/c21-13-15(20(22)30)3-1-2-7-23-17(27)14-32-12-11-31-10-8-24-16(26)6-9-25-18(28)4-5-19(25)29/h4-5,15H,1-3,6-14,21H2,(H2,22,30)(H,23,27)(H,24,26)
InChIKeyUWFZMHFTDCJUFL-UHFFFAOYSA-N
XLogP-2.20
TPSA183.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 5-2.20
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-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The IUPAC name of 2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (CID 58932749) is 2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for 2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for 2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is NCC(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of 2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The InChIKey is UWFZMHFTDCJUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O7/c21-13-15(20(22)30)3-1-2-7-23-17(27)14-32-12-11-31-10-8-24-16(26)6-9-25-18(28)4-5-19(25)29/h4-5,15H,1-3,6-14,21H2,(H2,22,30)(H,23,27)(H,24,26).
What are the key properties of 2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 455.51 g/mol, XLogP of -2.20, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 58932749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).