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

C31H36N2O10 — CID 59879448

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

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclobutanecarboxylate (PubChem CID 59879448) has the molecular formula C31H36N2O10 and a molecular weight of 596.63 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] cyclobutanecarboxylate.

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] cyclobutanecarboxylate
• PubChem CID: 59879448
• Molecular Formula: C31H36N2O10
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.24
• 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] cyclobutanecarboxylate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)C1CCC1
• InChI: InChI=1S/C31H36N2O10/c1-17(2)28(35)42-25-18(3)41-31(38)22(16-40-30(37)21(25)15-19-9-6-5-7-10-19)33-27(34)24-26(23(39-4)13-14-32-24)43-29(36)20-11-8-12-20/h5-7,9-10,13-14,17-18,20-22,25H,8,11-12,15-16H2,1-4H3,(H,33,34)/t18-,21+,22?,25?/m0/s1
• InChIKey: FPMDSRCPVQSAQV-QULFDCOYSA-N
• XLogP: 2.81
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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] cyclobutanecarboxylate?

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] cyclobutanecarboxylate (CID 59879448) is [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclobutanecarboxylate.

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] cyclobutanecarboxylate?

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] cyclobutanecarboxylate is COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)C1CCC1.

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] cyclobutanecarboxylate?

The InChIKey is FPMDSRCPVQSAQV-QULFDCOYSA-N. The full InChI is InChI=1S/C31H36N2O10/c1-17(2)28(35)42-25-18(3)41-31(38)22(16-40-30(37)21(25)15-19-9-6-5-7-10-19)33-27(34)24-26(23(39-4)13-14-32-24)43-29(36)20-11-8-12-20/h5-7,9-10,13-14,17-18,20-22,25H,8,11-12,15-16H2,1-4H3,(H,33,34)/t18-,21+,22?,25?/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] cyclobutanecarboxylate?

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] cyclobutanecarboxylate has a molecular weight of 596.63 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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] cyclobutanecarboxylate is sourced from PubChem (CID 59879448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).