propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate

C33H45NO11S — CID 146262632

About propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate

propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate (PubChem CID 146262632) has the molecular formula C33H45NO11S and a molecular weight of 663.79 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate
• PubChem CID: 146262632
• Molecular Formula: C33H45NO11S
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.27
• IUPAC Name: propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate
• SMILES: CC(=O)Oc1ccc(CONC(=O)CCC(CC(=O)OCCS(C)(C)C)Cc2ccc(C(=O)OCOC(=O)OC(C)C)cc2)cc1
• InChI: InChI=1S/C33H45NO11S/c1-23(2)44-33(39)42-22-41-32(38)28-12-7-25(8-13-28)19-27(20-31(37)40-17-18-46(4,5)6)11-16-30(36)34-43-21-26-9-14-29(15-10-26)45-24(3)35/h7-10,12-15,23,27H,11,16-22H2,1-6H3,(H,34,36)
• InChIKey: SKGNSBNJKQKHSA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate?

The IUPAC name of propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate (CID 146262632) is propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate.

What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate?

The canonical SMILES for propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate is CC(=O)Oc1ccc(CONC(=O)CCC(CC(=O)OCCS(C)(C)C)Cc2ccc(C(=O)OCOC(=O)OC(C)C)cc2)cc1.

What is the InChIKey of propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate?

The InChIKey is SKGNSBNJKQKHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO11S/c1-23(2)44-33(39)42-22-41-32(38)28-12-7-25(8-13-28)19-27(20-31(37)40-17-18-46(4,5)6)11-16-30(36)34-43-21-26-9-14-29(15-10-26)45-24(3)35/h7-10,12-15,23,27H,11,16-22H2,1-6H3,(H,34,36).

What are the key properties of propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate?

propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate has a molecular weight of 663.79 g/mol, XLogP of 5.10, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate is sourced from PubChem (CID 146262632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).