N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide

C29H37NO4S — CID 54411917

IUPACN-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H37NO4S/c1-18(2)29(14-13-21-11-9-8-10-12-21)17-24(32)26(27(33)34-29)35-25-15-19(3)23(30-20(4)31)16-22(25)28(5,6)7/h8-12,15-16,18,26H,13-14,17H2,1-7H3,(H,30,31)
InChIKeyVUSWSBSAWXCDFI-UHFFFAOYSA-N
MW495.69 g/mol
LogP6.26
Rot. Bonds7

About N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide

N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide (PubChem CID 54411917) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide
PubChem CID54411917
Molecular FormulaC29H37NO4S
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC NameN-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H37NO4S/c1-18(2)29(14-13-21-11-9-8-10-12-21)17-24(32)26(27(33)34-29)35-25-15-19(3)23(30-20(4)31)16-22(25)28(5,6)7/h8-12,15-16,18,26H,13-14,17H2,1-7H3,(H,30,31)
InChIKeyVUSWSBSAWXCDFI-UHFFFAOYSA-N
XLogP6.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide?
The IUPAC name of N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide (CID 54411917) is N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide.
What is the SMILES notation for N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide?
The canonical SMILES for N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide is CC(=O)Nc1cc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)cc1C.
What is the InChIKey of N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide?
The InChIKey is VUSWSBSAWXCDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4S/c1-18(2)29(14-13-21-11-9-8-10-12-21)17-24(32)26(27(33)34-29)35-25-15-19(3)23(30-20(4)31)16-22(25)28(5,6)7/h8-12,15-16,18,26H,13-14,17H2,1-7H3,(H,30,31).
What are the key properties of N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide?
N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide has a molecular weight of 495.69 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-4-[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]sulfanyl-2-methylphenyl]acetamide is sourced from PubChem (CID 54411917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).