benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate

C33H43NO9 — CID 158335353

About benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate

benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate (PubChem CID 158335353) has the molecular formula C33H43NO9 and a molecular weight of 597.71 g/mol. Its IUPAC name is benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate.

Molecular Properties

• Compound Name: benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate
• PubChem CID: 158335353
• Molecular Formula: C33H43NO9
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.29
• IUPAC Name: benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate
• SMILES: COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(C)=O
• InChI: InChI=1S/C33H43NO9/c1-25(35)22-28(15-17-31(37)42-23-26-10-5-3-6-11-26)33(39)34-29(30(36)14-9-19-41-21-20-40-2)16-18-32(38)43-24-27-12-7-4-8-13-27/h3-8,10-13,28-29H,9,14-24H2,1-2H3,(H,34,39)/t28-,29-/m1/s1
• InChIKey: YYNALWWFQDECEA-FQLXRVMXSA-N
• XLogP: 4.13
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate?

The IUPAC name of benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate (CID 158335353) is benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate.

What is the SMILES notation for benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate?

The canonical SMILES for benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate is COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(C)=O.

What is the InChIKey of benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate?

The InChIKey is YYNALWWFQDECEA-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H43NO9/c1-25(35)22-28(15-17-31(37)42-23-26-10-5-3-6-11-26)33(39)34-29(30(36)14-9-19-41-21-20-40-2)16-18-32(38)43-24-27-12-7-4-8-13-27/h3-8,10-13,28-29H,9,14-24H2,1-2H3,(H,34,39)/t28-,29-/m1/s1.

What are the key properties of benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate?

benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate has a molecular weight of 597.71 g/mol, XLogP of 4.13, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate is sourced from PubChem (CID 158335353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).