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

C29H41N5O3 — CID 154822485

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

(1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 154822485) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is (1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

• Compound Name: (1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• PubChem CID: 154822485
• Molecular Formula: C29H41N5O3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.32
• IUPAC Name: (1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-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)c4ccc5nc[nH]c5c4)C3)[C@@H]2CCCC(=O)N1
• InChI: InChI=1S/C29H41N5O3/c1-18(2)23-9-7-19(3)11-28(36)34-15-20-12-22(26(34)5-4-6-27(35)32-23)16-33(14-20)29(37)21-8-10-24-25(13-21)31-17-30-24/h8,10,13,17-20,22-23,26H,4-7,9,11-12,14-16H2,1-3H3,(H,30,31)(H,32,35)/t19-,20+,22-,23+,26+/m1/s1
• InChIKey: YINLJNLYFDUJEM-OXRFPXHOSA-N
• XLogP: 3.98
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 154822485) is (1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

What is the SMILES notation for (1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

The canonical SMILES for (1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-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)c4ccc5nc[nH]c5c4)C3)[C@@H]2CCCC(=O)N1.

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

The InChIKey is YINLJNLYFDUJEM-OXRFPXHOSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-18(2)23-9-7-19(3)11-28(36)34-15-20-12-22(26(34)5-4-6-27(35)32-23)16-33(14-20)29(37)21-8-10-24-25(13-21)31-17-30-24/h8,10,13,17-20,22-23,26H,4-7,9,11-12,14-16H2,1-3H3,(H,30,31)(H,32,35)/t19-,20+,22-,23+,26+/m1/s1.

What are the key properties of (1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

(1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 507.68 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 154822485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).