(4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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

C29H30N8O5S — CID 138383490

About (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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

(4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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 138383490) has the molecular formula C29H30N8O5S and a molecular weight of 602.68 g/mol. Its IUPAC name is (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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: (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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: 138383490
• Molecular Formula: C29H30N8O5S
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.21
• IUPAC Name: (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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@@H]1NC(=O)CN(C(=O)c2cnccn2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C29H30N8O5S/c1-17(2)24-28-35-22(16-43-28)26(40)33-19(12-18-6-4-3-5-7-18)27-34-21(15-42-27)25(39)32-10-11-37(14-23(38)36-24)29(41)20-13-30-8-9-31-20/h3-9,13,15-17,19,24H,10-12,14H2,1-2H3,(H,32,39)(H,33,40)(H,36,38)/t19-,24-/m0/s1
• InChIKey: OEXNDTWJFPLQCC-CYFREDJKSA-N
• XLogP: 2.33
• TPSA: 172.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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 (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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 138383490) is (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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 (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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 (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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@@H]1NC(=O)CN(C(=O)c2cnccn2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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 OEXNDTWJFPLQCC-CYFREDJKSA-N. The full InChI is InChI=1S/C29H30N8O5S/c1-17(2)24-28-35-22(16-43-28)26(40)33-19(12-18-6-4-3-5-7-18)27-34-21(15-42-27)25(39)32-10-11-37(14-23(38)36-24)29(41)20-13-30-8-9-31-20/h3-9,13,15-17,19,24H,10-12,14H2,1-2H3,(H,32,39)(H,33,40)(H,36,38)/t19-,24-/m0/s1.

What are the key properties of (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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?

(4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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 602.68 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-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 138383490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).