(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-16-phenyl-2-propylhexadec-4-enoic acid

C40H53NO8 — CID 118157716

About (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-16-phenyl-2-propylhexadec-4-enoic acid

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-16-phenyl-2-propylhexadec-4-enoic acid (PubChem CID 118157716) has the molecular formula C40H53NO8 and a molecular weight of 675.86 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-16-phenyl-2-propylhexadec-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-16-phenyl-2-propylhexadec-4-enoic acid
• PubChem CID: 118157716
• Molecular Formula: C40H53NO8
• Molecular Weight: 675.86 g/mol
• Exact Mass: 675.38
• IUPAC Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-16-phenyl-2-propylhexadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCc2ccccc2)[C@@](O)(CCC)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C40H53NO8/c1-4-6-29-49-34-26-24-32(25-27-34)30-36(38(44)48-3)41-37(43)35(40(47,28-5-2)39(45)46)23-15-10-8-7-9-14-21-33(42)22-17-16-20-31-18-12-11-13-19-31/h11-13,15,18-19,23-27,35-36,47H,5,7-10,14,16-17,20-22,28-30H2,1-3H3,(H,41,43)(H,45,46)/b23-15+/t35-,36+,40+/m1/s1
• InChIKey: IDKCHDQYCYUPFB-FEYSFLALSA-N
• XLogP: 6.40
• TPSA: 139.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-16-phenyl-2-propylhexadec-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-16-phenyl-2-propylhexadec-4-enoic acid (CID 118157716) is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-16-phenyl-2-propylhexadec-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-16-phenyl-2-propylhexadec-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-16-phenyl-2-propylhexadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCc2ccccc2)[C@@](O)(CCC)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-16-phenyl-2-propylhexadec-4-enoic acid?

The InChIKey is IDKCHDQYCYUPFB-FEYSFLALSA-N. The full InChI is InChI=1S/C40H53NO8/c1-4-6-29-49-34-26-24-32(25-27-34)30-36(38(44)48-3)41-37(43)35(40(47,28-5-2)39(45)46)23-15-10-8-7-9-14-21-33(42)22-17-16-20-31-18-12-11-13-19-31/h11-13,15,18-19,23-27,35-36,47H,5,7-10,14,16-17,20-22,28-30H2,1-3H3,(H,41,43)(H,45,46)/b23-15+/t35-,36+,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-16-phenyl-2-propylhexadec-4-enoic acid?

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-16-phenyl-2-propylhexadec-4-enoic acid has a molecular weight of 675.86 g/mol, XLogP of 6.40, 24 rotatable bonds, 3 hydrogen bond donors, and 7 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-16-phenyl-2-propylhexadec-4-enoic acid is sourced from PubChem (CID 118157716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).