tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C28H45N3O6 — CID 58262772

IUPACtert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CCCN1C(=O)C(CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H45N3O6/c1-8-14-29-25(35)23(33)20(16-18-11-9-12-18)30-24(34)21-13-10-15-31(21)26(36)19(27(2,3)4)17-22(32)37-28(5,6)7/h8,18-21H,1,9-17H2,2-7H3,(H,29,35)(H,30,34)
InChIKeyUQLZQTKSWQBYAM-UHFFFAOYSA-N
MW519.68 g/mol
LogP2.92
Rot. Bonds11

About tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 58262772) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID58262772
Molecular FormulaC28H45N3O6
Molecular Weight519.68 g/mol
Exact Mass519.33
IUPAC Nametert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CCCN1C(=O)C(CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H45N3O6/c1-8-14-29-25(35)23(33)20(16-18-11-9-12-18)30-24(34)21-13-10-15-31(21)26(36)19(27(2,3)4)17-22(32)37-28(5,6)7/h8,18-21H,1,9-17H2,2-7H3,(H,29,35)(H,30,34)
InChIKeyUQLZQTKSWQBYAM-UHFFFAOYSA-N
XLogP2.92
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 58262772) is tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CCCN1C(=O)C(CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is UQLZQTKSWQBYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-8-14-29-25(35)23(33)20(16-18-11-9-12-18)30-24(34)21-13-10-15-31(21)26(36)19(27(2,3)4)17-22(32)37-28(5,6)7/h8,18-21H,1,9-17H2,2-7H3,(H,29,35)(H,30,34).
What are the key properties of tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 519.68 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58262772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).