(4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-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

C31H36N6O7 — CID 137340309

About (4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-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-(2-methoxyacetyl)-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 137340309) has the molecular formula C31H36N6O7 and a molecular weight of 604.66 g/mol. Its IUPAC name is (4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-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-(2-methoxyacetyl)-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: 137340309
• Molecular Formula: C31H36N6O7
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.26
• IUPAC Name: (4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-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: COCC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)c2cc(on2)C1
• InChI: InChI=1S/C31H36N6O7/c1-20-28(39)34-25(16-22-11-7-4-8-12-22)30(41)35-24(15-21-9-5-3-6-10-21)29(40)32-13-14-37(27(38)19-43-2)18-23-17-26(36-44-23)31(42)33-20/h3-12,17,20,24-25H,13-16,18-19H2,1-2H3,(H,32,40)(H,33,42)(H,34,39)(H,35,41)/t20-,24+,25-/m0/s1
• InChIKey: QLUKQEGHEOIAOB-AMDXRBSFSA-N
• XLogP: 0.35
• TPSA: 171.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-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-(2-methoxyacetyl)-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 137340309) is (4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-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-(2-methoxyacetyl)-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-(2-methoxyacetyl)-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 COCC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)c2cc(on2)C1.

What is the InChIKey of (4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-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 QLUKQEGHEOIAOB-AMDXRBSFSA-N. The full InChI is InChI=1S/C31H36N6O7/c1-20-28(39)34-25(16-22-11-7-4-8-12-22)30(41)35-24(15-21-9-5-3-6-10-21)29(40)32-13-14-37(27(38)19-43-2)18-23-17-26(36-44-23)31(42)33-20/h3-12,17,20,24-25H,13-16,18-19H2,1-2H3,(H,32,40)(H,33,42)(H,34,39)(H,35,41)/t20-,24+,25-/m0/s1.

What are the key properties of (4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-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-(2-methoxyacetyl)-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 604.66 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-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 137340309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).