3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide

C24H34ClN3O3 — CID 141376275

IUPAC3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CC(Cc2ccc(Cl)cc2)(C(N)=O)C1
InChIInChI=1S/C24H34ClN3O3/c1-6-7-12-24(27-16(2)29,21(31)28-22(3,4)5)18-14-23(15-18,20(26)30)13-17-8-10-19(25)11-9-17/h6,8-11,18H,1,7,12-15H2,2-5H3,(H2,26,30)(H,27,29)(H,28,31)
InChIKeyVWDFUFBCGHUXKT-UHFFFAOYSA-N
MW448.01 g/mol
LogP3.52
Rot. Bonds9

About 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide

3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide (PubChem CID 141376275) has the molecular formula C24H34ClN3O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide
PubChem CID141376275
Molecular FormulaC24H34ClN3O3
Molecular Weight448.01 g/mol
Exact Mass447.23
IUPAC Name3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CC(Cc2ccc(Cl)cc2)(C(N)=O)C1
InChIInChI=1S/C24H34ClN3O3/c1-6-7-12-24(27-16(2)29,21(31)28-22(3,4)5)18-14-23(15-18,20(26)30)13-17-8-10-19(25)11-9-17/h6,8-11,18H,1,7,12-15H2,2-5H3,(H2,26,30)(H,27,29)(H,28,31)
InChIKeyVWDFUFBCGHUXKT-UHFFFAOYSA-N
XLogP3.52
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide (CID 141376275) is 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide is C=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CC(Cc2ccc(Cl)cc2)(C(N)=O)C1.
What is the InChIKey of 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is VWDFUFBCGHUXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3/c1-6-7-12-24(27-16(2)29,21(31)28-22(3,4)5)18-14-23(15-18,20(26)30)13-17-8-10-19(25)11-9-17/h6,8-11,18H,1,7,12-15H2,2-5H3,(H2,26,30)(H,27,29)(H,28,31).
What are the key properties of 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide?
3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide has a molecular weight of 448.01 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]-1-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 141376275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).