2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate

C36H44N2O7S — CID 67868448

About 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate

2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate (PubChem CID 67868448) has the molecular formula C36H44N2O7S and a molecular weight of 648.82 g/mol. Its IUPAC name is 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate
• PubChem CID: 67868448
• Molecular Formula: C36H44N2O7S
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.29
• IUPAC Name: 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccc3ccccc23)CN(CC(=O)OCCOC(=O)C(C)(C)C)C1=O
• InChI: InChI=1S/C36H44N2O7S/c1-5-43-34(41)29(19-18-25-12-7-6-8-13-25)37-30-24-46-31(28-17-11-15-26-14-9-10-16-27(26)28)22-38(33(30)40)23-32(39)44-20-21-45-35(42)36(2,3)4/h6-17,29-31,37H,5,18-24H2,1-4H3
• InChIKey: JVSIJQNETMRYPD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.82
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate (CID 67868448) is 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate is CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccc3ccccc23)CN(CC(=O)OCCOC(=O)C(C)(C)C)C1=O.

What is the InChIKey of 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate?

The InChIKey is JVSIJQNETMRYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O7S/c1-5-43-34(41)29(19-18-25-12-7-6-8-13-25)37-30-24-46-31(28-17-11-15-26-14-9-10-16-27(26)28)22-38(33(30)40)23-32(39)44-20-21-45-35(42)36(2,3)4/h6-17,29-31,37H,5,18-24H2,1-4H3.

What are the key properties of 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate?

2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate has a molecular weight of 648.82 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-naphthalen-1-yl-5-oxo-1,4-thiazepan-4-yl]acetyl]oxyethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67868448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).