(4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

C33H38N8O6 — CID 137341812

About (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

(4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (PubChem CID 137341812) has the molecular formula C33H38N8O6 and a molecular weight of 642.72 g/mol. Its IUPAC name is (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
• PubChem CID: 137341812
• Molecular Formula: C33H38N8O6
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.29
• IUPAC Name: (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
• SMILES: CCc1nc(CN2CCNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)c3cc(on3)C2)no1
• InChI: InChI=1S/C33H38N8O6/c1-3-29-38-28(40-47-29)20-41-15-14-34-31(43)25(16-22-10-6-4-7-11-22)37-32(44)26(17-23-12-8-5-9-13-23)36-30(42)21(2)35-33(45)27-18-24(19-41)46-39-27/h4-13,18,21,25-26H,3,14-17,19-20H2,1-2H3,(H,34,43)(H,35,45)(H,36,42)(H,37,44)/t21-,25+,26-/m0/s1
• InChIKey: OACRVLQRXYZDDG-BYXVTNLJSA-N
• XLogP: 1.33
• TPSA: 184.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

The IUPAC name of (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (CID 137341812) is (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.

What is the SMILES notation for (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

The canonical SMILES for (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is CCc1nc(CN2CCNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)c3cc(on3)C2)no1.

What is the InChIKey of (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

The InChIKey is OACRVLQRXYZDDG-BYXVTNLJSA-N. The full InChI is InChI=1S/C33H38N8O6/c1-3-29-38-28(40-47-29)20-41-15-14-34-31(43)25(16-22-10-6-4-7-11-22)37-32(44)26(17-23-12-8-5-9-13-23)36-30(42)21(2)35-33(45)27-18-24(19-41)46-39-27/h4-13,18,21,25-26H,3,14-17,19-20H2,1-2H3,(H,34,43)(H,35,45)(H,36,42)(H,37,44)/t21-,25+,26-/m0/s1.

What are the key properties of (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

(4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone has a molecular weight of 642.72 g/mol, XLogP of 1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10R)-7,10-dibenzyl-15-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is sourced from PubChem (CID 137341812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).