(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid

C40H53NO13 — CID 118157693

About (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid (PubChem CID 118157693) has the molecular formula C40H53NO13 and a molecular weight of 755.86 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid
• PubChem CID: 118157693
• Molecular Formula: C40H53NO13
• Molecular Weight: 755.86 g/mol
• Exact Mass: 755.35
• IUPAC Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCc2coc(=O)o2)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C40H53NO13/c1-4-6-8-11-14-17-30(42)18-15-12-9-10-13-16-19-33(40(49,38(46)47)26-35(43)52-27-32-28-53-39(48)54-32)36(44)41-34(37(45)50-3)25-29-20-22-31(23-21-29)51-24-7-5-2/h16,19-23,28,33-34,49H,4,6,8-15,17-18,24-27H2,1-3H3,(H,41,44)(H,46,47)/b19-16+/t33-,34+,40+/m1/s1
• InChIKey: ARUYQDINLOLMNB-WMRYTBLFSA-N
• XLogP: 5.23
• TPSA: 208.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.86
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid (CID 118157693) is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCc2coc(=O)o2)C(=O)O)C(=O)OC)cc1.

What is the InChIKey of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid?

The InChIKey is ARUYQDINLOLMNB-WMRYTBLFSA-N. The full InChI is InChI=1S/C40H53NO13/c1-4-6-8-11-14-17-30(42)18-15-12-9-10-13-16-19-33(40(49,38(46)47)26-35(43)52-27-32-28-53-39(48)54-32)36(44)41-34(37(45)50-3)25-29-20-22-31(23-21-29)51-24-7-5-2/h16,19-23,28,33-34,49H,4,6,8-15,17-18,24-27H2,1-3H3,(H,41,44)(H,46,47)/b19-16+/t33-,34+,40+/m1/s1.

What are the key properties of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid?

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid has a molecular weight of 755.86 g/mol, XLogP of 5.23, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid is sourced from PubChem (CID 118157693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).