N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide

C28H30N4O6S — CID 3189532

About N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide

N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide (PubChem CID 3189532) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide.

Molecular Properties

• Compound Name: N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide
• PubChem CID: 3189532
• Molecular Formula: C28H30N4O6S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide
• SMILES: Cc1cc(NC(=O)CSCC(=O)N(c2ccccc2)C(C(=O)NC2C=CCCC2)c2ccc(O)c(O)c2)no1
• InChI: InChI=1S/C28H30N4O6S/c1-18-14-24(31-38-18)30-25(35)16-39-17-26(36)32(21-10-6-3-7-11-21)27(19-12-13-22(33)23(34)15-19)28(37)29-20-8-4-2-5-9-20/h3-4,6-8,10-15,20,27,33-34H,2,5,9,16-17H2,1H3,(H,29,37)(H,30,31,35)
• InChIKey: VCVGILBSZUNMAA-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 145.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide?

The IUPAC name of N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide (CID 3189532) is N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide.

What is the SMILES notation for N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide?

The canonical SMILES for N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide is Cc1cc(NC(=O)CSCC(=O)N(c2ccccc2)C(C(=O)NC2C=CCCC2)c2ccc(O)c(O)c2)no1.

What is the InChIKey of N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide?

The InChIKey is VCVGILBSZUNMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-18-14-24(31-38-18)30-25(35)16-39-17-26(36)32(21-10-6-3-7-11-21)27(19-12-13-22(33)23(34)15-19)28(37)29-20-8-4-2-5-9-20/h3-4,6-8,10-15,20,27,33-34H,2,5,9,16-17H2,1H3,(H,29,37)(H,30,31,35).

What are the key properties of N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide?

N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide has a molecular weight of 550.64 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide is sourced from PubChem (CID 3189532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).