N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide

C29H30N6O3S — CID 11635258

About N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide

N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide (PubChem CID 11635258) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide
• PubChem CID: 11635258
• Molecular Formula: C29H30N6O3S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide
• SMILES: CC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)c1ccccc1
• InChI: InChI=1S/C29H30N6O3S/c1-29(2,21-8-4-3-5-9-21)27(36)33-22-14-12-20(13-15-22)25-19-31-28-34-23-10-6-11-24(18-23)39(37,38)32-17-7-16-30-26(25)35-28/h3-6,8-15,18-19,32H,7,16-17H2,1-2H3,(H,33,36)(H2,30,31,34,35)
• InChIKey: WHNRMYVQUGFIRL-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 125.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide?

The IUPAC name of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide (CID 11635258) is N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide.

What is the SMILES notation for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide?

The canonical SMILES for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide is CC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)c1ccccc1.

What is the InChIKey of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide?

The InChIKey is WHNRMYVQUGFIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-29(2,21-8-4-3-5-9-21)27(36)33-22-14-12-20(13-15-22)25-19-31-28-34-23-10-6-11-24(18-23)39(37,38)32-17-7-16-30-26(25)35-28/h3-6,8-15,18-19,32H,7,16-17H2,1-2H3,(H,33,36)(H2,30,31,34,35).

What are the key properties of N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide?

N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide has a molecular weight of 542.67 g/mol, XLogP of 4.90, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide is sourced from PubChem (CID 11635258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).