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

C31H36N2O10 — CID 18681770

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

[2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate (PubChem CID 18681770) has the molecular formula C31H36N2O10 and a molecular weight of 596.63 g/mol. Its IUPAC name is [2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate.

Molecular Properties

• Compound Name: [2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate
• PubChem CID: 18681770
• Molecular Formula: C31H36N2O10
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.24
• IUPAC Name: [2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate
• SMILES: C=CCCC(=O)Oc1c(OC)ccnc1C(=O)NC1COC(=O)C(Cc2ccccc2)C(OC(=O)C(C)C)C(C)OC1=O
• InChI: InChI=1S/C31H36N2O10/c1-6-7-13-24(34)42-27-23(39-5)14-15-32-25(27)28(35)33-22-17-40-30(37)21(16-20-11-9-8-10-12-20)26(19(4)41-31(22)38)43-29(36)18(2)3/h6,8-12,14-15,18-19,21-22,26H,1,7,13,16-17H2,2-5H3,(H,33,35)
• InChIKey: SNZKNTCXNAGJOP-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate (CID 18681770) is [2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate.

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

The canonical SMILES for [2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate is C=CCCC(=O)Oc1c(OC)ccnc1C(=O)NC1COC(=O)C(Cc2ccccc2)C(OC(=O)C(C)C)C(C)OC1=O.

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

The InChIKey is SNZKNTCXNAGJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O10/c1-6-7-13-24(34)42-27-23(39-5)14-15-32-25(27)28(35)33-22-17-40-30(37)21(16-20-11-9-8-10-12-20)26(19(4)41-31(22)38)43-29(36)18(2)3/h6,8-12,14-15,18-19,21-22,26H,1,7,13,16-17H2,2-5H3,(H,33,35).

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

[2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate has a molecular weight of 596.63 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate is sourced from PubChem (CID 18681770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).