tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate

C44H54N2O7 — CID 59899616

About tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate

tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate (PubChem CID 59899616) has the molecular formula C44H54N2O7 and a molecular weight of 722.92 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate
• PubChem CID: 59899616
• Molecular Formula: C44H54N2O7
• Molecular Weight: 722.92 g/mol
• Exact Mass: 722.39
• IUPAC Name: tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)C(C)(C)CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1
• InChI: InChI=1S/C44H54N2O7/c1-42(2,3)52-35-19-16-30(17-20-35)24-34(28-40(47)53-43(4,5)6)45-41(48)44(7,8)22-12-13-23-49-39-27-33(25-36(46-39)31-14-10-9-11-15-31)32-18-21-37-38(26-32)51-29-50-37/h9-11,14-21,25-27,34H,12-13,22-24,28-29H2,1-8H3,(H,45,48)/t34-/m0/s1
• InChIKey: OILKVKKKIHTEPD-UMSFTDKQSA-N
• XLogP: 9.36
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.92
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate?

The IUPAC name of tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate (CID 59899616) is tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate?

The canonical SMILES for tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate is CC(C)(C)OC(=O)C[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)C(C)(C)CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1.

What is the InChIKey of tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate?

The InChIKey is OILKVKKKIHTEPD-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H54N2O7/c1-42(2,3)52-35-19-16-30(17-20-35)24-34(28-40(47)53-43(4,5)6)45-41(48)44(7,8)22-12-13-23-49-39-27-33(25-36(46-39)31-14-10-9-11-15-31)32-18-21-37-38(26-32)51-29-50-37/h9-11,14-21,25-27,34H,12-13,22-24,28-29H2,1-8H3,(H,45,48)/t34-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate?

tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate has a molecular weight of 722.92 g/mol, XLogP of 9.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexanoyl]amino]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoate is sourced from PubChem (CID 59899616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).