1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate

C31H39NO11S — CID 177154328

About 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate

1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate (PubChem CID 177154328) has the molecular formula C31H39NO11S and a molecular weight of 633.72 g/mol. Its IUPAC name is 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate
• PubChem CID: 177154328
• Molecular Formula: C31H39NO11S
• Molecular Weight: 633.72 g/mol
• Exact Mass: 633.22
• IUPAC Name: 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate
• SMILES: COc1ccc2cccc(CCN(C(C)=O)C(=O)OC(C)OC(=O)CC(C)CC(=O)OC(COC(C)=O)COC(C)=S)c2c1
• InChI: InChI=1S/C31H39NO11S/c1-19(15-30(36)43-27(17-39-21(3)34)18-40-23(5)44)14-29(35)41-22(4)42-31(37)32(20(2)33)13-12-25-9-7-8-24-10-11-26(38-6)16-28(24)25/h7-11,16,19,22,27H,12-15,17-18H2,1-6H3
• InChIKey: NQPAZMRWTPEYNQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 143.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate?

The IUPAC name of 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate (CID 177154328) is 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate.

What is the SMILES notation for 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate?

The canonical SMILES for 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate is COc1ccc2cccc(CCN(C(C)=O)C(=O)OC(C)OC(=O)CC(C)CC(=O)OC(COC(C)=O)COC(C)=S)c2c1.

What is the InChIKey of 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate?

The InChIKey is NQPAZMRWTPEYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO11S/c1-19(15-30(36)43-27(17-39-21(3)34)18-40-23(5)44)14-29(35)41-22(4)42-31(37)32(20(2)33)13-12-25-9-7-8-24-10-11-26(38-6)16-28(24)25/h7-11,16,19,22,27H,12-15,17-18H2,1-6H3.

What are the key properties of 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate?

1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate has a molecular weight of 633.72 g/mol, XLogP of 4.52, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate is sourced from PubChem (CID 177154328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).