(4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-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

C36H39N7O5S — CID 164688659

About (4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-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-(1H-indol-3-yl)acetyl]-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 164688659) has the molecular formula C36H39N7O5S and a molecular weight of 681.82 g/mol. Its IUPAC name is (4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-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-(1H-indol-3-yl)acetyl]-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: 164688659
• Molecular Formula: C36H39N7O5S
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.27
• IUPAC Name: (4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-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)Cc2c[nH]c3ccccc23)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1
• InChI: InChI=1S/C36H39N7O5S/c1-21(2)13-25-17-43(32(45)15-24-16-37-27-12-8-7-11-26(24)27)18-31(44)40-28(14-23-9-5-4-6-10-23)36-42-30(20-49-36)34(47)38-22(3)35-41-29(19-48-35)33(46)39-25/h4-12,16,19-22,25,28,37H,13-15,17-18H2,1-3H3,(H,38,47)(H,39,46)(H,40,44)/t22-,25-,28-/m1/s1
• InChIKey: AIIHGEYXDRMGFR-WSOLHVCVSA-N
• XLogP: 4.73
• TPSA: 162.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-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-(1H-indol-3-yl)acetyl]-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 164688659) is (4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-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-(1H-indol-3-yl)acetyl]-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-(1H-indol-3-yl)acetyl]-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)Cc2c[nH]c3ccccc23)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-(1H-indol-3-yl)acetyl]-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 AIIHGEYXDRMGFR-WSOLHVCVSA-N. The full InChI is InChI=1S/C36H39N7O5S/c1-21(2)13-25-17-43(32(45)15-24-16-37-27-12-8-7-11-26(24)27)18-31(44)40-28(14-23-9-5-4-6-10-23)36-42-30(20-49-36)34(47)38-22(3)35-41-29(19-48-35)33(46)39-25/h4-12,16,19-22,25,28,37H,13-15,17-18H2,1-3H3,(H,38,47)(H,39,46)(H,40,44)/t22-,25-,28-/m1/s1.

What are the key properties of (4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-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-(1H-indol-3-yl)acetyl]-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 681.82 g/mol, XLogP of 4.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-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 164688659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).