N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide

C19H29N5O7 — CID 58340919

IUPACN'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide
SMILESCCOCCC(=O)NC(CC(N)=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O7/c1-2-31-10-6-16(27)23-13(11-14(20)25)12-17(28)22-8-7-21-15(26)5-9-24-18(29)3-4-19(24)30/h3-4,13H,2,5-12H2,1H3,(H2,20,25)(H,21,26)(H,22,28)(H,23,27)
InChIKeyFJHMZWUUVZQJFR-UHFFFAOYSA-N
MW439.47 g/mol
LogP-2.29
Rot. Bonds15

About N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide

N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide (PubChem CID 58340919) has the molecular formula C19H29N5O7 and a molecular weight of 439.47 g/mol. Its IUPAC name is N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide.

Molecular Properties

Compound NameN'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide
PubChem CID58340919
Molecular FormulaC19H29N5O7
Molecular Weight439.47 g/mol
Exact Mass439.21
IUPAC NameN'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide
SMILESCCOCCC(=O)NC(CC(N)=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O7/c1-2-31-10-6-16(27)23-13(11-14(20)25)12-17(28)22-8-7-21-15(26)5-9-24-18(29)3-4-19(24)30/h3-4,13H,2,5-12H2,1H3,(H2,20,25)(H,21,26)(H,22,28)(H,23,27)
InChIKeyFJHMZWUUVZQJFR-UHFFFAOYSA-N
XLogP-2.29
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide?
The IUPAC name of N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide (CID 58340919) is N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide.
What is the SMILES notation for N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide?
The canonical SMILES for N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide is CCOCCC(=O)NC(CC(N)=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide?
The InChIKey is FJHMZWUUVZQJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O7/c1-2-31-10-6-16(27)23-13(11-14(20)25)12-17(28)22-8-7-21-15(26)5-9-24-18(29)3-4-19(24)30/h3-4,13H,2,5-12H2,1H3,(H2,20,25)(H,21,26)(H,22,28)(H,23,27).
What are the key properties of N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide?
N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide has a molecular weight of 439.47 g/mol, XLogP of -2.29, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide is sourced from PubChem (CID 58340919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).