[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate

C29H37NO9S — CID 177154346

About [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate

[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate (PubChem CID 177154346) has the molecular formula C29H37NO9S and a molecular weight of 575.68 g/mol. Its IUPAC name is [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate
• PubChem CID: 177154346
• Molecular Formula: C29H37NO9S
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.22
• IUPAC Name: [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate
• SMILES: COc1ccc2cccc(CCN(C(C)=O)C(=O)OCOC(=O)CC3(CC(=O)OC(CO)CS)CCCC3)c2c1
• InChI: InChI=1S/C29H37NO9S/c1-20(32)30(13-10-22-7-5-6-21-8-9-23(36-2)14-25(21)22)28(35)38-19-37-26(33)15-29(11-3-4-12-29)16-27(34)39-24(17-31)18-40/h5-9,14,24,31,40H,3-4,10-13,15-19H2,1-2H3
• InChIKey: GQNFIPHRNLLKSW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 128.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate?

The IUPAC name of [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate (CID 177154346) is [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate.

What is the SMILES notation for [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate?

The canonical SMILES for [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate is COc1ccc2cccc(CCN(C(C)=O)C(=O)OCOC(=O)CC3(CC(=O)OC(CO)CS)CCCC3)c2c1.

What is the InChIKey of [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate?

The InChIKey is GQNFIPHRNLLKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO9S/c1-20(32)30(13-10-22-7-5-6-21-8-9-23(36-2)14-25(21)22)28(35)38-19-37-26(33)15-29(11-3-4-12-29)16-27(34)39-24(17-31)18-40/h5-9,14,24,31,40H,3-4,10-13,15-19H2,1-2H3.

What are the key properties of [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate?

[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate has a molecular weight of 575.68 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate is sourced from PubChem (CID 177154346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).