10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

C20H27N3O4S — CID 175643933

About 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (PubChem CID 175643933) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

Molecular Properties

• Compound Name: 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
• PubChem CID: 175643933
• Molecular Formula: C20H27N3O4S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.17
• IUPAC Name: 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
• SMILES: CC(C)C(O)C(=O)N1CCc2c(sc3c2C(=O)N(C)CC(=O)N3CC2CC2)C1
• InChI: InChI=1S/C20H27N3O4S/c1-11(2)17(25)19(27)22-7-6-13-14(9-22)28-20-16(13)18(26)21(3)10-15(24)23(20)8-12-4-5-12/h11-12,17,25H,4-10H2,1-3H3
• InChIKey: WGRXOTYVNAJYHA-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?

The IUPAC name of 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (CID 175643933) is 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

What is the SMILES notation for 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?

The canonical SMILES for 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is CC(C)C(O)C(=O)N1CCc2c(sc3c2C(=O)N(C)CC(=O)N3CC2CC2)C1.

What is the InChIKey of 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?

The InChIKey is WGRXOTYVNAJYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-11(2)17(25)19(27)22-7-6-13-14(9-22)28-20-16(13)18(26)21(3)10-15(24)23(20)8-12-4-5-12/h11-12,17,25H,4-10H2,1-3H3.

What are the key properties of 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?

10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione has a molecular weight of 405.52 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is sourced from PubChem (CID 175643933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).