(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-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

C36H37N7O5S2 — CID 162633456

About (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-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-phenyl-1,3-thiazole-4-carbonyl)-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 162633456) has the molecular formula C36H37N7O5S2 and a molecular weight of 711.87 g/mol. Its IUPAC name is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-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-phenyl-1,3-thiazole-4-carbonyl)-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: 162633456
• Molecular Formula: C36H37N7O5S2
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.23
• IUPAC Name: (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-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)c1csc(-c3ccccc3)n1)CC(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C36H37N7O5S2/c1-20(2)29-33-42-30(22(4)48-33)32(46)37-21(3)34-39-26(18-49-34)31(45)38-25(15-23-11-7-5-8-12-23)16-43(17-28(44)41-29)36(47)27-19-50-35(40-27)24-13-9-6-10-14-24/h5-14,18-21,25,29H,15-17H2,1-4H3,(H,37,46)(H,38,45)(H,41,44)/t21-,25-,29+/m1/s1
• InChIKey: IVWWYXLXXCTSJU-HWOONTJSSA-N
• XLogP: 5.36
• TPSA: 159.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-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-phenyl-1,3-thiazole-4-carbonyl)-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 162633456) is (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-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-phenyl-1,3-thiazole-4-carbonyl)-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-phenyl-1,3-thiazole-4-carbonyl)-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)c1csc(-c3ccccc3)n1)CC(=O)N[C@H]2C(C)C.

What is the InChIKey of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-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 IVWWYXLXXCTSJU-HWOONTJSSA-N. The full InChI is InChI=1S/C36H37N7O5S2/c1-20(2)29-33-42-30(22(4)48-33)32(46)37-21(3)34-39-26(18-49-34)31(45)38-25(15-23-11-7-5-8-12-23)16-43(17-28(44)41-29)36(47)27-19-50-35(40-27)24-13-9-6-10-14-24/h5-14,18-21,25,29H,15-17H2,1-4H3,(H,37,46)(H,38,45)(H,41,44)/t21-,25-,29+/m1/s1.

What are the key properties of (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-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-phenyl-1,3-thiazole-4-carbonyl)-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 711.87 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-phenyl-1,3-thiazole-4-carbonyl)-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 162633456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).