(1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

C33H40N8O3 — CID 166615824

About (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

(1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166615824) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

Molecular Properties

• Compound Name: (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166615824
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• SMILES: Cc1nc2n(n1)CCN(C(=O)CCc1nc3ccccc3[nH]1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C33H40N8O3/c1-23-34-32-27(22-24-10-3-2-4-11-24)37-33(44)28-14-7-8-19-40(28)31(43)15-9-18-39(20-21-41(32)38-23)30(42)17-16-29-35-25-12-5-6-13-26(25)36-29/h2-6,10-13,27-28H,7-9,14-22H2,1H3,(H,35,36)(H,37,44)/t27-,28+/m1/s1
• InChIKey: LWKORRYZURUJIR-IZLXSDGUSA-N
• XLogP: 3.50
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The IUPAC name of (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166615824) is (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

What is the SMILES notation for (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The canonical SMILES for (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is Cc1nc2n(n1)CCN(C(=O)CCc1nc3ccccc3[nH]1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

What is the InChIKey of (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The InChIKey is LWKORRYZURUJIR-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-23-34-32-27(22-24-10-3-2-4-11-24)37-33(44)28-14-7-8-19-40(28)31(43)15-9-18-39(20-21-41(32)38-23)30(42)17-16-29-35-25-12-5-6-13-26(25)36-29/h2-6,10-13,27-28H,7-9,14-22H2,1H3,(H,35,36)(H,37,44)/t27-,28+/m1/s1.

What are the key properties of (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

(1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 596.74 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-12-[3-(1H-benzimidazol-2-yl)propanoyl]-4-benzyl-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166615824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).