[3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C33H43NO7 — CID 122703387

About [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

[3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 122703387) has the molecular formula C33H43NO7 and a molecular weight of 565.71 g/mol. Its IUPAC name is [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• PubChem CID: 122703387
• Molecular Formula: C33H43NO7
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.30
• IUPAC Name: [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• SMILES: CC(C)C[C@@H](C(=O)OC(Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H43NO7/c1-23(2)20-28(34(6)32(37)41-33(3,4)5)30(35)40-29(31(36)39-22-25-10-8-7-9-11-25)21-24-12-14-26(15-13-24)27-16-18-38-19-17-27/h7-16,23,28-29H,17-22H2,1-6H3/t28-,29?/m0/s1
• InChIKey: JYZPWQFESJYBHM-XLTVJXRZSA-N
• XLogP: 5.97
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The IUPAC name of [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 122703387) is [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

What is the SMILES notation for [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The canonical SMILES for [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CC(C)C[C@@H](C(=O)OC(Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The InChIKey is JYZPWQFESJYBHM-XLTVJXRZSA-N. The full InChI is InChI=1S/C33H43NO7/c1-23(2)20-28(34(6)32(37)41-33(3,4)5)30(35)40-29(31(36)39-22-25-10-8-7-9-11-25)21-24-12-14-26(15-13-24)27-16-18-38-19-17-27/h7-16,23,28-29H,17-22H2,1-6H3/t28-,29?/m0/s1.

What are the key properties of [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

[3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 565.71 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 122703387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).