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

C35H46N2O10 — CID 59879288

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

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,5,5-trimethylhexanoate (PubChem CID 59879288) has the molecular formula C35H46N2O10 and a molecular weight of 654.76 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] 3,5,5-trimethylhexanoate.

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] 3,5,5-trimethylhexanoate
• PubChem CID: 59879288
• Molecular Formula: C35H46N2O10
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.32
• 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] 3,5,5-trimethylhexanoate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)CC(C)CC(C)(C)C
• InChI: InChI=1S/C35H46N2O10/c1-20(2)32(40)47-29-22(4)45-34(42)25(19-44-33(41)24(29)17-23-12-10-9-11-13-23)37-31(39)28-30(26(43-8)14-15-36-28)46-27(38)16-21(3)18-35(5,6)7/h9-15,20-22,24-25,29H,16-19H2,1-8H3,(H,37,39)/t21?,22-,24+,25?,29?/m0/s1
• InChIKey: OXIDLTCOBZOHKF-VOSKEJJPSA-N
• XLogP: 4.47
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	4.47
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] 3,5,5-trimethylhexanoate?

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] 3,5,5-trimethylhexanoate (CID 59879288) is [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,5,5-trimethylhexanoate.

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] 3,5,5-trimethylhexanoate?

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] 3,5,5-trimethylhexanoate is COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)CC(C)CC(C)(C)C.

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] 3,5,5-trimethylhexanoate?

The InChIKey is OXIDLTCOBZOHKF-VOSKEJJPSA-N. The full InChI is InChI=1S/C35H46N2O10/c1-20(2)32(40)47-29-22(4)45-34(42)25(19-44-33(41)24(29)17-23-12-10-9-11-13-23)37-31(39)28-30(26(43-8)14-15-36-28)46-27(38)16-21(3)18-35(5,6)7/h9-15,20-22,24-25,29H,16-19H2,1-8H3,(H,37,39)/t21?,22-,24+,25?,29?/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] 3,5,5-trimethylhexanoate?

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,5,5-trimethylhexanoate has a molecular weight of 654.76 g/mol, XLogP of 4.47, 11 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] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 59879288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).