3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide

C20H28N6O6 — CID 71070200

IUPAC3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
SMILESNCCC(=O)N(CCN(CCN1C(=O)C=CC1=O)C(=O)CCN)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H28N6O6/c21-7-5-15(27)23(11-13-25-17(29)1-2-18(25)30)9-10-24(16(28)6-8-22)12-14-26-19(31)3-4-20(26)32/h1-4H,5-14,21-22H2
InChIKeyLUBKIABRQBMCLD-UHFFFAOYSA-N
MW448.48 g/mol
LogP-2.81
Rot. Bonds13

About 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide

3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide (PubChem CID 71070200) has the molecular formula C20H28N6O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
PubChem CID71070200
Molecular FormulaC20H28N6O6
Molecular Weight448.48 g/mol
Exact Mass448.21
IUPAC Name3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
SMILESNCCC(=O)N(CCN(CCN1C(=O)C=CC1=O)C(=O)CCN)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H28N6O6/c21-7-5-15(27)23(11-13-25-17(29)1-2-18(25)30)9-10-24(16(28)6-8-22)12-14-26-19(31)3-4-20(26)32/h1-4H,5-14,21-22H2
InChIKeyLUBKIABRQBMCLD-UHFFFAOYSA-N
XLogP-2.81
TPSA167.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 5-2.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?
The IUPAC name of 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide (CID 71070200) is 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?
The canonical SMILES for 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide is NCCC(=O)N(CCN(CCN1C(=O)C=CC1=O)C(=O)CCN)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?
The InChIKey is LUBKIABRQBMCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O6/c21-7-5-15(27)23(11-13-25-17(29)1-2-18(25)30)9-10-24(16(28)6-8-22)12-14-26-19(31)3-4-20(26)32/h1-4H,5-14,21-22H2.
What are the key properties of 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide?
3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide has a molecular weight of 448.48 g/mol, XLogP of -2.81, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[3-aminopropanoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide is sourced from PubChem (CID 71070200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).