4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid

C33H44N2O7 — CID 59025234

About 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid

4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid (PubChem CID 59025234) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid
• PubChem CID: 59025234
• Molecular Formula: C33H44N2O7
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.31
• IUPAC Name: 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1OCCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C33H44N2O7/c1-31(2,3)42-30(40)23-11-10-22(20-26(23)41-18-8-17-34-27(36)13-14-28(37)38)35-29(39)21-9-12-24-25(19-21)33(6,7)16-15-32(24,4)5/h9-12,19-20H,8,13-18H2,1-7H3,(H,34,36)(H,35,39)(H,37,38)
• InChIKey: HKDRFAYUWISNFZ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid (CID 59025234) is 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1OCCCNC(=O)CCC(=O)O.

What is the InChIKey of 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid?

The InChIKey is HKDRFAYUWISNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-31(2,3)42-30(40)23-11-10-22(20-26(23)41-18-8-17-34-27(36)13-14-28(37)38)35-29(39)21-9-12-24-25(19-21)33(6,7)16-15-32(24,4)5/h9-12,19-20H,8,13-18H2,1-7H3,(H,34,36)(H,35,39)(H,37,38).

What are the key properties of 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid?

4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid has a molecular weight of 580.72 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 59025234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).