N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide

C28H41N3O4 — CID 177064090

About N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide

N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide (PubChem CID 177064090) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide
• PubChem CID: 177064090
• Molecular Formula: C28H41N3O4
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.31
• IUPAC Name: N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide
• SMILES: CNC(=O)C(CCCCNC(=O)C(C)(C)CCOC(C)(C)C)NC(=O)c1cccc2ccccc12
• InChI: InChI=1S/C28H41N3O4/c1-27(2,3)35-19-17-28(4,5)26(34)30-18-10-9-16-23(25(33)29-6)31-24(32)22-15-11-13-20-12-7-8-14-21(20)22/h7-8,11-15,23H,9-10,16-19H2,1-6H3,(H,29,33)(H,30,34)(H,31,32)
• InChIKey: QTBMLXZBORKDBU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide?

The IUPAC name of N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide (CID 177064090) is N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide?

The canonical SMILES for N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide is CNC(=O)C(CCCCNC(=O)C(C)(C)CCOC(C)(C)C)NC(=O)c1cccc2ccccc12.

What is the InChIKey of N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide?

The InChIKey is QTBMLXZBORKDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-27(2,3)35-19-17-28(4,5)26(34)30-18-10-9-16-23(25(33)29-6)31-24(32)22-15-11-13-20-12-7-8-14-21(20)22/h7-8,11-15,23H,9-10,16-19H2,1-6H3,(H,29,33)(H,30,34)(H,31,32).

What are the key properties of N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide?

N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide has a molecular weight of 483.65 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-1-(methylamino)-1-oxohexan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 177064090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).