tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate

C43H65NO10 — CID 90060220

About tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate

tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate (PubChem CID 90060220) has the molecular formula C43H65NO10 and a molecular weight of 755.99 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate
• PubChem CID: 90060220
• Molecular Formula: C43H65NO10
• Molecular Weight: 755.99 g/mol
• Exact Mass: 755.46
• IUPAC Name: tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CCOC(C)=O)C(=O)OC(C)(C)C)C(=O)OCC)cc1
• InChI: InChI=1S/C43H65NO10/c1-8-11-13-16-19-22-35(46)23-20-17-14-15-18-21-24-37(43(50,29-31-52-33(4)45)41(49)54-42(5,6)7)39(47)44-38(40(48)51-10-3)32-34-25-27-36(28-26-34)53-30-12-9-2/h21,24-28,37-38,50H,8,10-11,13-20,22-23,29-32H2,1-7H3,(H,44,47)/b24-21+/t37-,38+,43+/m1/s1
• InChIKey: OECMHPHCKXZYTN-OAZULZPHSA-N
• XLogP: 7.15
• TPSA: 154.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.99
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate?

The IUPAC name of tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate (CID 90060220) is tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate.

What is the SMILES notation for tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate?

The canonical SMILES for tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CCOC(C)=O)C(=O)OC(C)(C)C)C(=O)OCC)cc1.

What is the InChIKey of tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate?

The InChIKey is OECMHPHCKXZYTN-OAZULZPHSA-N. The full InChI is InChI=1S/C43H65NO10/c1-8-11-13-16-19-22-35(46)23-20-17-14-15-18-21-24-37(43(50,29-31-52-33(4)45)41(49)54-42(5,6)7)39(47)44-38(40(48)51-10-3)32-34-25-27-36(28-26-34)53-30-12-9-2/h21,24-28,37-38,50H,8,10-11,13-20,22-23,29-32H2,1-7H3,(H,44,47)/b24-21+/t37-,38+,43+/m1/s1.

What are the key properties of tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate?

tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate has a molecular weight of 755.99 g/mol, XLogP of 7.15, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2S,3S)-2-(2-acetyloxyethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate is sourced from PubChem (CID 90060220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).