(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone

C36H46N8O8 — CID 154564237

About (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone

(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone (PubChem CID 154564237) has the molecular formula C36H46N8O8 and a molecular weight of 718.81 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone.

Molecular Properties

• Compound Name: (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
• PubChem CID: 154564237
• Molecular Formula: C36H46N8O8
• Molecular Weight: 718.81 g/mol
• Exact Mass: 718.34
• IUPAC Name: (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
• SMILES: COc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)c1nnc3n1CCCCC3)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O
• InChI: InChI=1S/C36H46N8O8/c1-23-33(46)40-26(19-24-11-6-4-7-12-24)35(48)38-15-17-43(36(49)32-42-41-29-13-8-5-9-16-44(29)32)22-30(45)37-14-10-18-52-31-27(50-2)20-25(34(47)39-23)21-28(31)51-3/h4,6-7,11-12,20-21,23,26H,5,8-10,13-19,22H2,1-3H3,(H,37,45)(H,38,48)(H,39,47)(H,40,46)/t23-,26+/m0/s1
• InChIKey: REICWACUCNEPNT-JYFHCDHNSA-N
• XLogP: 1.02
• TPSA: 195.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.81
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?

The IUPAC name of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone (CID 154564237) is (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone.

What is the SMILES notation for (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?

The canonical SMILES for (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone is COc1cc2cc(OC)c1OCCCNC(=O)CN(C(=O)c1nnc3n1CCCCC3)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O.

What is the InChIKey of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?

The InChIKey is REICWACUCNEPNT-JYFHCDHNSA-N. The full InChI is InChI=1S/C36H46N8O8/c1-23-33(46)40-26(19-24-11-6-4-7-12-24)35(48)38-15-17-43(36(49)32-42-41-29-13-8-5-9-16-44(29)32)22-30(45)37-14-10-18-52-31-27(50-2)20-25(34(47)39-23)21-28(31)51-3/h4,6-7,11-12,20-21,23,26H,5,8-10,13-19,22H2,1-3H3,(H,37,45)(H,38,48)(H,39,47)(H,40,46)/t23-,26+/m0/s1.

What are the key properties of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?

(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone has a molecular weight of 718.81 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone is sourced from PubChem (CID 154564237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).