tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate

C40H59NO11 — CID 118260096

About tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate

tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate (PubChem CID 118260096) has the molecular formula C40H59NO11 and a molecular weight of 729.91 g/mol. Its IUPAC name is tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate
• PubChem CID: 118260096
• Molecular Formula: C40H59NO11
• Molecular Weight: 729.91 g/mol
• Exact Mass: 729.41
• IUPAC Name: tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)C(O)(O)C(=O)OC(C)(C)C)C(=O)OCC(=O)OC)cc1
• InChI: InChI=1S/C40H59NO11/c1-7-9-11-14-17-20-31(42)21-18-15-12-13-16-19-22-33(40(47,48)38(46)52-39(3,4)5)36(44)41-34(37(45)51-29-35(43)49-6)28-30-23-25-32(26-24-30)50-27-10-8-2/h19,22-26,33-34,47-48H,7,9,11-18,20-21,27-29H2,1-6H3,(H,41,44)/b22-19+/t33-,34+/m1/s1
• InChIKey: WAHAFSODRXIFRJ-AKSWWYTGSA-N
• XLogP: 5.30
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.91
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate?

The IUPAC name of tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate (CID 118260096) is tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate.

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

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

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

The InChIKey is WAHAFSODRXIFRJ-AKSWWYTGSA-N. The full InChI is InChI=1S/C40H59NO11/c1-7-9-11-14-17-20-31(42)21-18-15-12-13-16-19-22-33(40(47,48)38(46)52-39(3,4)5)36(44)41-34(37(45)51-29-35(43)49-6)28-30-23-25-32(26-24-30)50-27-10-8-2/h19,22-26,33-34,47-48H,7,9,11-18,20-21,27-29H2,1-6H3,(H,41,44)/b22-19+/t33-,34+/m1/s1.

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

tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate has a molecular weight of 729.91 g/mol, XLogP of 5.30, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(2-methoxy-2-oxoethoxy)-1-oxopropan-2-yl]carbamoyl]-2,2-dihydroxy-12-oxononadec-4-enoate is sourced from PubChem (CID 118260096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).