(1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C28H43N5O4 — CID 163335052

About (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 163335052) has the molecular formula C28H43N5O4 and a molecular weight of 513.68 g/mol. Its IUPAC name is (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

• Compound Name: (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• PubChem CID: 163335052
• Molecular Formula: C28H43N5O4
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.33
• IUPAC Name: (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• SMILES: CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(C(=O)CCc4ccc(=O)[nH]n4)C3)[C@@H]2CCCC(=O)N1
• InChI: InChI=1S/C28H43N5O4/c1-18(2)23-10-7-19(3)13-28(37)33-16-20-14-21(24(33)5-4-6-25(34)29-23)17-32(15-20)27(36)12-9-22-8-11-26(35)31-30-22/h8,11,18-21,23-24H,4-7,9-10,12-17H2,1-3H3,(H,29,34)(H,31,35)/t19-,20+,21+,23+,24+/m1/s1
• InChIKey: HTNJCAVADLEFFG-HFTXWFNKSA-N
• XLogP: 2.51
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

The IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 163335052) is (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

What is the SMILES notation for (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

The canonical SMILES for (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(C(=O)CCc4ccc(=O)[nH]n4)C3)[C@@H]2CCCC(=O)N1.

What is the InChIKey of (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

The InChIKey is HTNJCAVADLEFFG-HFTXWFNKSA-N. The full InChI is InChI=1S/C28H43N5O4/c1-18(2)23-10-7-19(3)13-28(37)33-16-20-14-21(24(33)5-4-6-25(34)29-23)17-32(15-20)27(36)12-9-22-8-11-26(35)31-30-22/h8,11,18-21,23-24H,4-7,9-10,12-17H2,1-3H3,(H,29,34)(H,31,35)/t19-,20+,21+,23+,24+/m1/s1.

What are the key properties of (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

(1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 513.68 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 163335052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).