3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide

C21H33N3O4S2 — CID 20755664

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide
SMILESCCC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NCC1CC(CC)SS1
InChIInChI=1S/C21H33N3O4S2/c1-3-15-13-16(30-29-15)14-23-17(18(25)4-2)7-5-6-11-22-19(26)10-12-24-20(27)8-9-21(24)28/h8-9,15-17,23H,3-7,10-14H2,1-2H3,(H,22,26)
InChIKeyBLEUXFSCUPSHEJ-UHFFFAOYSA-N
MW455.65 g/mol
LogP2.46
Rot. Bonds14

About 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide (PubChem CID 20755664) has the molecular formula C21H33N3O4S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide
PubChem CID20755664
Molecular FormulaC21H33N3O4S2
Molecular Weight455.65 g/mol
Exact Mass455.19
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide
SMILESCCC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NCC1CC(CC)SS1
InChIInChI=1S/C21H33N3O4S2/c1-3-15-13-16(30-29-15)14-23-17(18(25)4-2)7-5-6-11-22-19(26)10-12-24-20(27)8-9-21(24)28/h8-9,15-17,23H,3-7,10-14H2,1-2H3,(H,22,26)
InChIKeyBLEUXFSCUPSHEJ-UHFFFAOYSA-N
XLogP2.46
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide (CID 20755664) is 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide is CCC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NCC1CC(CC)SS1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide?
The InChIKey is BLEUXFSCUPSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S2/c1-3-15-13-16(30-29-15)14-23-17(18(25)4-2)7-5-6-11-22-19(26)10-12-24-20(27)8-9-21(24)28/h8-9,15-17,23H,3-7,10-14H2,1-2H3,(H,22,26).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide has a molecular weight of 455.65 g/mol, XLogP of 2.46, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[5-[(5-ethyldithiolan-3-yl)methylamino]-6-oxooctyl]propanamide is sourced from PubChem (CID 20755664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).