1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide

C23H30N4O5 — CID 108540987

IUPAC1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCNC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1=O
InChIInChI=1S/C23H30N4O5/c1-23(2,3)27-14-15(13-19(27)29)20(30)25-11-10-24-18(28)9-6-12-26-21(31)16-7-4-5-8-17(16)22(26)32/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,24,28)(H,25,30)
InChIKeyOQEYRKHZNBGBOH-UHFFFAOYSA-N
MW442.52 g/mol
LogP0.94
Rot. Bonds8

About 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108540987) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108540987
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCNC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1=O
InChIInChI=1S/C23H30N4O5/c1-23(2,3)27-14-15(13-19(27)29)20(30)25-11-10-24-18(28)9-6-12-26-21(31)16-7-4-5-8-17(16)22(26)32/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,24,28)(H,25,30)
InChIKeyOQEYRKHZNBGBOH-UHFFFAOYSA-N
XLogP0.94
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide
CID 108538961
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
1-tert-butyl-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538210
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
(3S)-1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97121539
1-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 70736946
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020
1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108541015
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538746
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108542670

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 108540987) is 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)NCCNC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1=O.
What is the InChIKey of 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OQEYRKHZNBGBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-23(2,3)27-14-15(13-19(27)29)20(30)25-11-10-24-18(28)9-6-12-26-21(31)16-7-4-5-8-17(16)22(26)32/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,24,28)(H,25,30).
What are the key properties of 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108540987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).