N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide

C28H54N4O4 — CID 155148408

About N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide

N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide (PubChem CID 155148408) has the molecular formula C28H54N4O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide
• PubChem CID: 155148408
• Molecular Formula: C28H54N4O4
• Molecular Weight: 510.76 g/mol
• Exact Mass: 510.41
• IUPAC Name: N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide
• SMILES: CC(C)OCCC(C)(C)OCCC(C)(C)OCc1cn(C(C)(C)CC(C)(C)C(=O)NC(C)(C)C)nn1
• InChI: InChI=1S/C28H54N4O4/c1-21(2)34-16-14-27(10,11)35-17-15-28(12,13)36-19-22-18-32(31-30-22)26(8,9)20-25(6,7)23(33)29-24(3,4)5/h18,21H,14-17,19-20H2,1-13H3,(H,29,33)
• InChIKey: YRDJEYKRPZKLJK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide?

The IUPAC name of N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide (CID 155148408) is N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide.

What is the SMILES notation for N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide?

The canonical SMILES for N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide is CC(C)OCCC(C)(C)OCCC(C)(C)OCc1cn(C(C)(C)CC(C)(C)C(=O)NC(C)(C)C)nn1.

What is the InChIKey of N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide?

The InChIKey is YRDJEYKRPZKLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N4O4/c1-21(2)34-16-14-27(10,11)35-17-15-28(12,13)36-19-22-18-32(31-30-22)26(8,9)20-25(6,7)23(33)29-24(3,4)5/h18,21H,14-17,19-20H2,1-13H3,(H,29,33).

What are the key properties of N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide?

N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide has a molecular weight of 510.76 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide is sourced from PubChem (CID 155148408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).