[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate

C32H32ClN3O10 — CID 59879451

About [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate (PubChem CID 59879451) has the molecular formula C32H32ClN3O10 and a molecular weight of 654.07 g/mol. Its IUPAC name is [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate
• PubChem CID: 59879451
• Molecular Formula: C32H32ClN3O10
• Molecular Weight: 654.07 g/mol
• Exact Mass: 653.18
• IUPAC Name: [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccnc(Cl)c1
• InChI: InChI=1S/C32H32ClN3O10/c1-17(2)29(38)45-26-18(3)44-32(41)22(16-43-31(40)21(26)14-19-8-6-5-7-9-19)36-28(37)25-27(23(42-4)11-13-35-25)46-30(39)20-10-12-34-24(33)15-20/h5-13,15,17-18,21-22,26H,14,16H2,1-4H3,(H,36,37)/t18-,21+,22?,26?/m0/s1
• InChIKey: QBSKBAILASRTHP-CWXVSUMLSA-N
• XLogP: 3.37
• TPSA: 169.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.07
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate?

The IUPAC name of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate (CID 59879451) is [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate.

What is the SMILES notation for [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate?

The canonical SMILES for [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate is COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccnc(Cl)c1.

What is the InChIKey of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate?

The InChIKey is QBSKBAILASRTHP-CWXVSUMLSA-N. The full InChI is InChI=1S/C32H32ClN3O10/c1-17(2)29(38)45-26-18(3)44-32(41)22(16-43-31(40)21(26)14-19-8-6-5-7-9-19)36-28(37)25-27(23(42-4)11-13-35-25)46-30(39)20-10-12-34-24(33)15-20/h5-13,15,17-18,21-22,26H,14,16H2,1-4H3,(H,36,37)/t18-,21+,22?,26?/m0/s1.

What are the key properties of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate?

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate has a molecular weight of 654.07 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 59879451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).