2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide

C32H43N9O6 — CID 137340812

About 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide

2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide (PubChem CID 137340812) has the molecular formula C32H43N9O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
• PubChem CID: 137340812
• Molecular Formula: C32H43N9O6
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.33
• IUPAC Name: 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
• SMILES: Cc1c(NC(=O)CN2CCNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)c3cc(on3)C2)cnn1C
• InChI: InChI=1S/C32H43N9O6/c1-19(2)13-24-31(45)38-25(14-22-9-7-6-8-10-22)30(44)33-11-12-41(18-28(42)36-27-16-34-40(5)21(27)4)17-23-15-26(39-47-23)32(46)35-20(3)29(43)37-24/h6-10,15-16,19-20,24-25H,11-14,17-18H2,1-5H3,(H,33,44)(H,35,46)(H,36,42)(H,37,43)(H,38,45)/t20-,24-,25-/m1/s1
• InChIKey: WGWIFBXUXKGLQU-NIJXNBFTSA-N
• XLogP: 0.66
• TPSA: 192.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide (CID 137340812) is 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CN2CCNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)c3cc(on3)C2)cnn1C.

What is the InChIKey of 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?

The InChIKey is WGWIFBXUXKGLQU-NIJXNBFTSA-N. The full InChI is InChI=1S/C32H43N9O6/c1-19(2)13-24-31(45)38-25(14-22-9-7-6-8-10-22)30(44)33-11-12-41(18-28(42)36-27-16-34-40(5)21(27)4)17-23-15-26(39-47-23)32(46)35-20(3)29(43)37-24/h6-10,15-16,19-20,24-25H,11-14,17-18H2,1-5H3,(H,33,44)(H,35,46)(H,36,42)(H,37,43)(H,38,45)/t20-,24-,25-/m1/s1.

What are the key properties of 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?

2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide has a molecular weight of 649.75 g/mol, XLogP of 0.66, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 137340812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).