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

C35H38N2O10 — CID 59653409

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

[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate (PubChem CID 59653409) has the molecular formula C35H38N2O10 and a molecular weight of 646.69 g/mol. Its IUPAC name is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate.

Molecular Properties

• Compound Name: [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate
• PubChem CID: 59653409
• Molecular Formula: C35H38N2O10
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.25
• IUPAC Name: [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1cccc(C)c1C
• InChI: InChI=1S/C35H38N2O10/c1-19(2)32(39)46-29-22(5)45-35(42)26(18-44-33(40)25(29)17-23-12-8-7-9-13-23)37-31(38)28-30(27(43-6)15-16-36-28)47-34(41)24-14-10-11-20(3)21(24)4/h7-16,19,22,25-26,29H,17-18H2,1-6H3,(H,37,38)/t22-,25+,26-,29-/m0/s1
• InChIKey: PIAYYZBELODXCB-PQOWZJEGSA-N
• XLogP: 3.94
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	3.94
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-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate?

The IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate (CID 59653409) is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate.

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

The canonical SMILES for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate is COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1cccc(C)c1C.

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

The InChIKey is PIAYYZBELODXCB-PQOWZJEGSA-N. The full InChI is InChI=1S/C35H38N2O10/c1-19(2)32(39)46-29-22(5)45-35(42)26(18-44-33(40)25(29)17-23-12-8-7-9-13-23)37-31(38)28-30(27(43-6)15-16-36-28)47-34(41)24-14-10-11-20(3)21(24)4/h7-16,19,22,25-26,29H,17-18H2,1-6H3,(H,37,38)/t22-,25+,26-,29-/m0/s1.

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

[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate has a molecular weight of 646.69 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 59653409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).