(4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

C35H48N8O4 — CID 135117757

About (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

(4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone (PubChem CID 135117757) has the molecular formula C35H48N8O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
• PubChem CID: 135117757
• Molecular Formula: C35H48N8O4
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.38
• IUPAC Name: (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
• SMILES: CCn1ncnc1CN1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)C1
• InChI: InChI=1S/C35H48N8O4/c1-5-43-31(37-23-38-43)22-42-18-10-9-17-36-32(44)25(4)39-34(46)29(19-24(2)3)41-35(47)30(20-26-11-7-6-8-12-26)40-33(45)28-15-13-27(21-42)14-16-28/h6-8,11-16,23-25,29-30H,5,9-10,17-22H2,1-4H3,(H,36,44)(H,39,46)(H,40,45)(H,41,47)/t25-,29+,30-/m1/s1
• InChIKey: HHWDKBTVZJTOTF-TZFWCWEWSA-N
• XLogP: 2.59
• TPSA: 150.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?

The IUPAC name of (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone (CID 135117757) is (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone.

What is the SMILES notation for (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?

The canonical SMILES for (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone is CCn1ncnc1CN1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)C1.

What is the InChIKey of (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?

The InChIKey is HHWDKBTVZJTOTF-TZFWCWEWSA-N. The full InChI is InChI=1S/C35H48N8O4/c1-5-43-31(37-23-38-43)22-42-18-10-9-17-36-32(44)25(4)39-34(46)29(19-24(2)3)41-35(47)30(20-26-11-7-6-8-12-26)40-33(45)28-15-13-27(21-42)14-16-28/h6-8,11-16,23-25,29-30H,5,9-10,17-22H2,1-4H3,(H,36,44)(H,39,46)(H,40,45)(H,41,47)/t25-,29+,30-/m1/s1.

What are the key properties of (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?

(4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone has a molecular weight of 644.82 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone is sourced from PubChem (CID 135117757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).