6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide

C28H55N3O7 — CID 129180464

About 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide

6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide (PubChem CID 129180464) has the molecular formula C28H55N3O7 and a molecular weight of 545.76 g/mol. Its IUPAC name is 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide.

Molecular Properties

• Compound Name: 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide
• PubChem CID: 129180464
• Molecular Formula: C28H55N3O7
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.40
• IUPAC Name: 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide
• SMILES: COCCC(C)(C)OCCC(C)(C)OCC(=O)NC(CCCCNC=O)C(=O)NC(C)(C)CCOC(C)C
• InChI: InChI=1S/C28H55N3O7/c1-22(2)36-18-13-26(3,4)31-25(34)23(12-10-11-16-29-21-32)30-24(33)20-38-28(7,8)15-19-37-27(5,6)14-17-35-9/h21-23H,10-20H2,1-9H3,(H,29,32)(H,30,33)(H,31,34)
• InChIKey: MHRXNSISOLWMJW-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide?

The IUPAC name of 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide (CID 129180464) is 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide.

What is the SMILES notation for 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide?

The canonical SMILES for 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide is COCCC(C)(C)OCCC(C)(C)OCC(=O)NC(CCCCNC=O)C(=O)NC(C)(C)CCOC(C)C.

What is the InChIKey of 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide?

The InChIKey is MHRXNSISOLWMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N3O7/c1-22(2)36-18-13-26(3,4)31-25(34)23(12-10-11-16-29-21-32)30-24(33)20-38-28(7,8)15-19-37-27(5,6)14-17-35-9/h21-23H,10-20H2,1-9H3,(H,29,32)(H,30,33)(H,31,34).

What are the key properties of 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide?

6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide has a molecular weight of 545.76 g/mol, XLogP of 3.11, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide is sourced from PubChem (CID 129180464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).