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

C36H55NO8S — CID 118157598

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

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid (PubChem CID 118157598) has the molecular formula C36H55NO8S and a molecular weight of 661.90 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-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-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid
• PubChem CID: 118157598
• Molecular Formula: C36H55NO8S
• Molecular Weight: 661.90 g/mol
• Exact Mass: 661.36
• IUPAC Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCSCCCCCCC)[C@@](O)(CCOC)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C36H55NO8S/c1-5-7-9-13-16-26-46-27-17-14-11-10-12-15-18-31(36(42,35(40)41)23-25-43-3)33(38)37-32(34(39)44-4)28-29-19-21-30(22-20-29)45-24-8-6-2/h15,18-22,31-32,42H,5,7,9-14,16-17,23-28H2,1-4H3,(H,37,38)(H,40,41)/b18-15+/t31-,32+,36+/m1/s1
• InChIKey: JWEMVOQNYPUXBB-DFOLXMFBSA-N
• XLogP: 5.97
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.90
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-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-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid (CID 118157598) is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-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-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-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-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCSCCCCCCC)[C@@](O)(CCOC)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-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid?

The InChIKey is JWEMVOQNYPUXBB-DFOLXMFBSA-N. The full InChI is InChI=1S/C36H55NO8S/c1-5-7-9-13-16-26-46-27-17-14-11-10-12-15-18-31(36(42,35(40)41)23-25-43-3)33(38)37-32(34(39)44-4)28-29-19-21-30(22-20-29)45-24-8-6-2/h15,18-22,31-32,42H,5,7,9-14,16-17,23-28H2,1-4H3,(H,37,38)(H,40,41)/b18-15+/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-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid?

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid has a molecular weight of 661.90 g/mol, XLogP of 5.97, 26 rotatable bonds, 3 hydrogen bond donors, and 8 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-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid is sourced from PubChem (CID 118157598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).