(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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

C30H38N6O5S — CID 165421324

About (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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 165421324) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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: 165421324
• Molecular Formula: C30H38N6O5S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.26
• IUPAC Name: (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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: Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)C(C)C)CC(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C30H38N6O5S/c1-16(2)24-28-35-25(19(6)41-28)27(39)31-18(5)29-33-22(15-42-29)26(38)32-21(12-20-10-8-7-9-11-20)13-36(14-23(37)34-24)30(40)17(3)4/h7-11,15-18,21,24H,12-14H2,1-6H3,(H,31,39)(H,32,38)(H,34,37)/t18-,21-,24+/m1/s1
• InChIKey: QIKYDCCURYDBHX-JLGINSKQSA-N
• XLogP: 3.58
• TPSA: 146.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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 165421324) is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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 Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)C(C)C)CC(=O)N[C@H]2C(C)C.

What is the InChIKey of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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 QIKYDCCURYDBHX-JLGINSKQSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-16(2)24-28-35-25(19(6)41-28)27(39)31-18(5)29-33-22(15-42-29)26(38)32-21(12-20-10-8-7-9-11-20)13-36(14-23(37)34-24)30(40)17(3)4/h7-11,15-18,21,24H,12-14H2,1-6H3,(H,31,39)(H,32,38)(H,34,37)/t18-,21-,24+/m1/s1.

What are the key properties of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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 594.74 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-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 165421324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).