(4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C33H36N8O5S2 — CID 163307754

About (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 163307754) has the molecular formula C33H36N8O5S2 and a molecular weight of 688.84 g/mol. Its IUPAC name is (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

• Compound Name: (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• PubChem CID: 163307754
• Molecular Formula: C33H36N8O5S2
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.23
• IUPAC Name: (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• SMILES: CC(C)C[C@@H]1CN(C(=O)Cc2cn3ccsc3n2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1
• InChI: InChI=1S/C33H36N8O5S2/c1-19(2)11-22-15-41(28(43)13-23-14-40-9-10-47-33(40)36-23)16-27(42)37-24(12-21-7-5-4-6-8-21)32-39-26(18-48-32)30(45)34-20(3)31-38-25(17-46-31)29(44)35-22/h4-10,14,17-20,22,24H,11-13,15-16H2,1-3H3,(H,34,45)(H,35,44)(H,37,42)/t20-,22-,24-/m1/s1
• InChIKey: PWJWPEVVCLKUEE-KIFXHHALSA-N
• XLogP: 3.96
• TPSA: 163.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The IUPAC name of (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 163307754) is (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

What is the SMILES notation for (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The canonical SMILES for (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is CC(C)C[C@@H]1CN(C(=O)Cc2cn3ccsc3n2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1.

What is the InChIKey of (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The InChIKey is PWJWPEVVCLKUEE-KIFXHHALSA-N. The full InChI is InChI=1S/C33H36N8O5S2/c1-19(2)11-22-15-41(28(43)13-23-14-40-9-10-47-33(40)36-23)16-27(42)37-24(12-21-7-5-4-6-8-21)32-39-26(18-48-32)30(45)34-20(3)31-38-25(17-46-31)29(44)35-22/h4-10,14,17-20,22,24H,11-13,15-16H2,1-3H3,(H,34,45)(H,35,44)(H,37,42)/t20-,22-,24-/m1/s1.

What are the key properties of (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

(4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 688.84 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 163307754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).