[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

C33H38N2O8 — CID 118653356

About [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 118653356) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• PubChem CID: 118653356
• Molecular Formula: C33H38N2O8
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.26
• IUPAC Name: [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC[C@@H](Cc3ccccc3)[C@@H](CCc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C33H38N2O8/c1-22-27(15-14-24-10-6-4-7-11-24)26(18-25-12-8-5-9-13-25)19-40-20-28(33(38)43-22)35-32(37)30-31(42-21-41-23(2)36)29(39-3)16-17-34-30/h4-13,16-17,22,26-28H,14-15,18-21H2,1-3H3,(H,35,37)/t22-,26+,27-,28-/m0/s1
• InChIKey: NTLZSCWDUYJZDX-QTMWPNOBSA-N
• XLogP: 4.16
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 118653356) is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2COC[C@@H](Cc3ccccc3)[C@@H](CCc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is NTLZSCWDUYJZDX-QTMWPNOBSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-22-27(15-14-24-10-6-4-7-11-24)26(18-25-12-8-5-9-13-25)19-40-20-28(33(38)43-22)35-32(37)30-31(42-21-41-23(2)36)29(39-3)16-17-34-30/h4-13,16-17,22,26-28H,14-15,18-21H2,1-3H3,(H,35,37)/t22-,26+,27-,28-/m0/s1.

What are the key properties of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 590.67 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 118653356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).