[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

C29H38N2O9 — CID 118652436

About [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 118652436) has the molecular formula C29H38N2O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• PubChem CID: 118652436
• Molecular Formula: C29H38N2O9
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.26
• IUPAC Name: [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• SMILES: CCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OCOC(C)=O)CCO[C@@H]1COc1ccccc1
• InChI: InChI=1S/C29H38N2O9/c1-5-6-12-22-19(2)40-29(34)23(14-16-36-25(22)17-37-21-10-8-7-9-11-21)31-28(33)26-27(39-18-38-20(3)32)24(35-4)13-15-30-26/h7-11,13,15,19,22-23,25H,5-6,12,14,16-18H2,1-4H3,(H,31,33)/t19-,22-,23-,25+/m0/s1
• InChIKey: YGTAZVSPPVXRIP-ZVEUQFOJSA-N
• XLogP: 3.69
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 118652436) is [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is CCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OCOC(C)=O)CCO[C@@H]1COc1ccccc1.

What is the InChIKey of [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is YGTAZVSPPVXRIP-ZVEUQFOJSA-N. The full InChI is InChI=1S/C29H38N2O9/c1-5-6-12-22-19(2)40-29(34)23(14-16-36-25(22)17-37-21-10-8-7-9-11-21)31-28(33)26-27(39-18-38-20(3)32)24(35-4)13-15-30-26/h7-11,13,15,19,22-23,25H,5-6,12,14,16-18H2,1-4H3,(H,31,33)/t19-,22-,23-,25+/m0/s1.

What are the key properties of [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 558.63 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 118652436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).