N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C22H28N4O2S2 — CID 2600926

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 2600926) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
• PubChem CID: 2600926
• Molecular Formula: C22H28N4O2S2
• Molecular Weight: 444.63 g/mol
• Exact Mass: 444.17
• IUPAC Name: N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2sc3c(c2c1=O)CCCCC3
• InChI: InChI=1S/C22H28N4O2S2/c1-5-11-26-20(28)18-15-9-7-6-8-10-16(15)30-19(18)24-21(26)29-12-17(27)25-22(4,13-23)14(2)3/h5,14H,1,6-12H2,2-4H3,(H,25,27)/t22-/m0/s1
• InChIKey: KZFGRLWWZNCSKP-QFIPXVFZSA-N
• XLogP: 4.06
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.63
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 2600926) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2sc3c(c2c1=O)CCCCC3.

What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The InChIKey is KZFGRLWWZNCSKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-5-11-26-20(28)18-15-9-7-6-8-10-16(15)30-19(18)24-21(26)29-12-17(27)25-22(4,13-23)14(2)3/h5,14H,1,6-12H2,2-4H3,(H,25,27)/t22-/m0/s1.

What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 444.63 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 2600926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).