[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate

C28H36N2O8 — CID 167544106

About [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate

[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 167544106) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate
• PubChem CID: 167544106
• Molecular Formula: C28H36N2O8
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.25
• IUPAC Name: [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCOc1c(CC=O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(Oc1ccccc1)C(C)C
• InChI: InChI=1S/C28H36N2O8/c1-17(2)24(38-22-10-8-7-9-11-22)20(6)37-28(34)19(5)30-26(32)23-25(21(13-15-31)12-14-29-23)35-16-36-27(33)18(3)4/h7-12,14-15,17-20,24H,13,16H2,1-6H3,(H,30,32)/t19-,20?,24?/m0/s1
• InChIKey: LNKWWJMHFJRQPF-HDJSMCDHSA-N
• XLogP: 3.51
• TPSA: 130.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 167544106) is [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate is CC(C)C(=O)OCOc1c(CC=O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(Oc1ccccc1)C(C)C.

What is the InChIKey of [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is LNKWWJMHFJRQPF-HDJSMCDHSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-17(2)24(38-22-10-8-7-9-11-22)20(6)37-28(34)19(5)30-26(32)23-25(21(13-15-31)12-14-29-23)35-16-36-27(33)18(3)4/h7-12,14-15,17-20,24H,13,16H2,1-6H3,(H,30,32)/t19-,20?,24?/m0/s1.

What are the key properties of [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate?

[2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 528.60 g/mol, XLogP of 3.51, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-(4-methyl-3-phenoxypentan-2-yl)oxy-1-oxopropan-2-yl]carbamoyl]-4-(2-oxoethyl)-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 167544106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).