(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid

C36H55NO8 — CID 118157434

About (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid (PubChem CID 118157434) has the molecular formula C36H55NO8 and a molecular weight of 629.84 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid
• PubChem CID: 118157434
• Molecular Formula: C36H55NO8
• Molecular Weight: 629.84 g/mol
• Exact Mass: 629.39
• IUPAC Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCOCCCCCCC)[C@@](O)(CCC)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C36H55NO8/c1-5-8-10-14-17-25-44-26-18-15-12-11-13-16-19-31(36(42,24-7-3)35(40)41)33(38)37-32(34(39)43-4)28-29-20-22-30(23-21-29)45-27-9-6-2/h16,19-23,31-32,42H,5,7-8,10-15,17-18,24-28H2,1-4H3,(H,37,38)(H,40,41)/b19-16+/t31-,32+,36+/m1/s1
• InChIKey: PXFKXOPLQZGELS-CPFYJJDLSA-N
• XLogP: 6.01
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.84
LogP ≤ 5	6.01
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]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid (CID 118157434) is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-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]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCOCCCCCCC)[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]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid?

The InChIKey is PXFKXOPLQZGELS-CPFYJJDLSA-N. The full InChI is InChI=1S/C36H55NO8/c1-5-8-10-14-17-25-44-26-18-15-12-11-13-16-19-31(36(42,24-7-3)35(40)41)33(38)37-32(34(39)43-4)28-29-20-22-30(23-21-29)45-27-9-6-2/h16,19-23,31-32,42H,5,7-8,10-15,17-18,24-28H2,1-4H3,(H,37,38)(H,40,41)/b19-16+/t31-,32+,36+/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]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid?

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid has a molecular weight of 629.84 g/mol, XLogP of 6.01, 25 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]-11-heptoxy-2-hydroxy-2-propylundec-4-enoic acid is sourced from PubChem (CID 118157434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).