(4S,17S)-4-benzyl-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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

C29H32N8O5S — CID 138380936

About (4S,17S)-4-benzyl-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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 138380936) has the molecular formula C29H32N8O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is (4S,17S)-4-benzyl-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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: 138380936
• Molecular Formula: C29H32N8O5S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.22
• IUPAC Name: (4S,17S)-4-benzyl-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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)c2ccnn2C)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C29H32N8O5S/c1-17(2)24-28-34-21(16-43-28)26(40)32-19(13-18-7-5-4-6-8-18)27-33-20(15-42-27)25(39)30-11-12-37(14-23(38)35-24)29(41)22-9-10-31-36(22)3/h4-10,15-17,19,24H,11-14H2,1-3H3,(H,30,39)(H,32,40)(H,35,38)/t19-,24-/m0/s1
• InChIKey: SPKUSDVNYQRZEZ-CYFREDJKSA-N
• XLogP: 2.28
• TPSA: 164.35 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	604.69
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-4-benzyl-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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 138380936) is (4S,17S)-4-benzyl-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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)c2ccnn2C)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of (4S,17S)-4-benzyl-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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 SPKUSDVNYQRZEZ-CYFREDJKSA-N. The full InChI is InChI=1S/C29H32N8O5S/c1-17(2)24-28-34-21(16-43-28)26(40)32-19(13-18-7-5-4-6-8-18)27-33-20(15-42-27)25(39)30-11-12-37(14-23(38)35-24)29(41)22-9-10-31-36(22)3/h4-10,15-17,19,24H,11-14H2,1-3H3,(H,30,39)(H,32,40)(H,35,38)/t19-,24-/m0/s1.

What are the key properties of (4S,17S)-4-benzyl-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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 604.69 g/mol, XLogP of 2.28, 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-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-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 138380936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).