(1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C29H46N4O4 — CID 154924184

About (1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-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-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 154924184) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is (1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-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-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• PubChem CID: 154924184
• Molecular Formula: C29H46N4O4
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.35
• IUPAC Name: (1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• SMILES: CC(C)Cc1cc(C(=O)N2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)no1
• InChI: InChI=1S/C29H46N4O4/c1-18(2)11-23-14-25(31-37-23)29(36)32-15-21-13-22(17-32)26-7-6-8-27(34)30-24(19(3)4)10-9-20(5)12-28(35)33(26)16-21/h14,18-22,24,26H,6-13,15-17H2,1-5H3,(H,30,34)/t20-,21+,22+,24+,26+/m1/s1
• InChIKey: SRCBWQOOXZPTDJ-IFEGZBRXSA-N
• XLogP: 4.29
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-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-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 154924184) is (1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-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-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-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-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is CC(C)Cc1cc(C(=O)N2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)no1.

What is the InChIKey of (1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

The InChIKey is SRCBWQOOXZPTDJ-IFEGZBRXSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-18(2)11-23-14-25(31-37-23)29(36)32-15-21-13-22(17-32)26-7-6-8-27(34)30-24(19(3)4)10-9-20(5)12-28(35)33(26)16-21/h14,18-22,24,26H,6-13,15-17H2,1-5H3,(H,30,34)/t20-,21+,22+,24+,26+/m1/s1.

What are the key properties of (1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-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-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 514.71 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 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-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 154924184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).