N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide

C24H39N7O6 — CID 168969035

About N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide

N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide (PubChem CID 168969035) has the molecular formula C24H39N7O6 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide
• PubChem CID: 168969035
• Molecular Formula: C24H39N7O6
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.30
• IUPAC Name: N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide
• SMILES: CC(C)C(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)COC1CCCCCc2nnn(C(C)C)c21
• InChI: InChI=1S/C24H39N7O6/c1-15(2)18(32)10-25-20(33)11-26-21(34)12-27-22(35)13-28-23(36)14-37-19-9-7-5-6-8-17-24(19)31(16(3)4)30-29-17/h15-16,19H,5-14H2,1-4H3,(H,25,33)(H,26,34)(H,27,35)(H,28,36)
• InChIKey: GKFLBJMVVFZIOC-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide?

The IUPAC name of N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide (CID 168969035) is N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide.

What is the SMILES notation for N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide?

The canonical SMILES for N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide is CC(C)C(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)COC1CCCCCc2nnn(C(C)C)c21.

What is the InChIKey of N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide?

The InChIKey is GKFLBJMVVFZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O6/c1-15(2)18(32)10-25-20(33)11-26-21(34)12-27-22(35)13-28-23(36)14-37-19-9-7-5-6-8-17-24(19)31(16(3)4)30-29-17/h15-16,19H,5-14H2,1-4H3,(H,25,33)(H,26,34)(H,27,35)(H,28,36).

What are the key properties of N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide?

N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide has a molecular weight of 521.62 g/mol, XLogP of -0.28, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide is sourced from PubChem (CID 168969035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).