tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate

C20H22N4O3S — CID 118936918

About tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate

tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate (PubChem CID 118936918) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate
• PubChem CID: 118936918
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate
• SMILES: CC1CN(C(=O)OC(C)(C)C)c2c(sc3ccc4nc(N)ccc4c23)C(=O)N1
• InChI: InChI=1S/C20H22N4O3S/c1-10-9-24(19(26)27-20(2,3)4)16-15-11-5-8-14(21)23-12(11)6-7-13(15)28-17(16)18(25)22-10/h5-8,10H,9H2,1-4H3,(H2,21,23)(H,22,25)
• InChIKey: AVCGMSUBXNYGFR-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate?

The IUPAC name of tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate (CID 118936918) is tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate.

What is the SMILES notation for tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate?

The canonical SMILES for tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate is CC1CN(C(=O)OC(C)(C)C)c2c(sc3ccc4nc(N)ccc4c23)C(=O)N1.

What is the InChIKey of tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate?

The InChIKey is AVCGMSUBXNYGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-10-9-24(19(26)27-20(2,3)4)16-15-11-5-8-14(21)23-12(11)6-7-13(15)28-17(16)18(25)22-10/h5-8,10H,9H2,1-4H3,(H2,21,23)(H,22,25).

What are the key properties of tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate?

tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.91, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate is sourced from PubChem (CID 118936918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).