(2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide

C29H44N4O4 — CID 167682477

About (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide

(2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide (PubChem CID 167682477) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide
• PubChem CID: 167682477
• Molecular Formula: C29H44N4O4
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.34
• IUPAC Name: (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide
• SMILES: CNC(=O)[C@H](C)N1CCCCCCCCCCc2cc(OCC(C)C)cc3c(C(C)=O)nn(c23)CC1=O
• InChI: InChI=1S/C29H44N4O4/c1-20(2)19-37-24-16-23-14-12-10-8-6-7-9-11-13-15-32(21(3)29(36)30-5)26(35)18-33-28(23)25(17-24)27(31-33)22(4)34/h16-17,20-21H,6-15,18-19H2,1-5H3,(H,30,36)/t21-/m0/s1
• InChIKey: ISLZWGOUXJPCED-NRFANRHFSA-N
• XLogP: 4.91
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide?

The IUPAC name of (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide (CID 167682477) is (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide?

The canonical SMILES for (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide is CNC(=O)[C@H](C)N1CCCCCCCCCCc2cc(OCC(C)C)cc3c(C(C)=O)nn(c23)CC1=O.

What is the InChIKey of (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide?

The InChIKey is ISLZWGOUXJPCED-NRFANRHFSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-20(2)19-37-24-16-23-14-12-10-8-6-7-9-11-13-15-32(21(3)29(36)30-5)26(35)18-33-28(23)25(17-24)27(31-33)22(4)34/h16-17,20-21H,6-15,18-19H2,1-5H3,(H,30,36)/t21-/m0/s1.

What are the key properties of (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide?

(2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide has a molecular weight of 512.70 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide is sourced from PubChem (CID 167682477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).