(4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione

C31H36N8O6S — CID 138810443

About (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione

(4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione (PubChem CID 138810443) has the molecular formula C31H36N8O6S and a molecular weight of 648.75 g/mol. Its IUPAC name is (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione.

Molecular Properties

• Compound Name: (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
• PubChem CID: 138810443
• Molecular Formula: C31H36N8O6S
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.25
• IUPAC Name: (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
• SMILES: Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)c1c[nH]c(=O)[nH]1)CCCC(=O)N[C@H]2Cc1ccccc1
• InChI: InChI=1S/C31H36N8O6S/c1-17(2)24-29-35-22(16-46-29)26(41)32-11-13-39(30(43)21-15-33-31(44)36-21)12-7-10-23(40)34-20(14-19-8-5-4-6-9-19)28-38-25(18(3)45-28)27(42)37-24/h4-6,8-9,15-17,20,24H,7,10-14H2,1-3H3,(H,32,41)(H,34,40)(H,37,42)(H2,33,36,44)/t20-,24-/m0/s1
• InChIKey: PSTKOJYNSZDWCE-RDPSFJRHSA-N
• XLogP: 2.65
• TPSA: 195.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?

The IUPAC name of (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione (CID 138810443) is (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione.

What is the SMILES notation for (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?

The canonical SMILES for (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione is Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)c1c[nH]c(=O)[nH]1)CCCC(=O)N[C@H]2Cc1ccccc1.

What is the InChIKey of (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?

The InChIKey is PSTKOJYNSZDWCE-RDPSFJRHSA-N. The full InChI is InChI=1S/C31H36N8O6S/c1-17(2)24-29-35-22(16-46-29)26(41)32-11-13-39(30(43)21-15-33-31(44)36-21)12-7-10-23(40)34-20(14-19-8-5-4-6-9-19)28-38-25(18(3)45-28)27(42)37-24/h4-6,8-9,15-17,20,24H,7,10-14H2,1-3H3,(H,32,41)(H,34,40)(H,37,42)(H2,33,36,44)/t20-,24-/m0/s1.

What are the key properties of (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?

(4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione has a molecular weight of 648.75 g/mol, XLogP of 2.65, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione is sourced from PubChem (CID 138810443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).