(E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

C37H58FNO8 — CID 162228841

About (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

(E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (PubChem CID 162228841) has the molecular formula C37H58FNO8 and a molecular weight of 663.87 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• PubChem CID: 162228841
• Molecular Formula: C37H58FNO8
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.41
• IUPAC Name: (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCF)cc1)C(=O)CC)[C@@](O)(CCOC)C(=O)O
• InChI: InChI=1S/C37H58FNO8/c1-4-6-7-10-13-17-30(40)18-14-11-8-9-12-15-19-32(37(45,36(43)44)24-27-46-3)35(42)39-33(34(41)5-2)28-29-20-22-31(23-21-29)47-26-16-25-38/h15,19-23,32-33,45H,4-14,16-18,24-28H2,1-3H3,(H,39,42)(H,43,44)/b19-15+/t32-,33+,37+/m1/s1
• InChIKey: ZVDBZPOBNSCIJW-JDYSKNFRSA-N
• XLogP: 6.73
• TPSA: 139.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	6.73
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'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (CID 162228841) is (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCF)cc1)C(=O)CC)[C@@](O)(CCOC)C(=O)O.

What is the InChIKey of (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The InChIKey is ZVDBZPOBNSCIJW-JDYSKNFRSA-N. The full InChI is InChI=1S/C37H58FNO8/c1-4-6-7-10-13-17-30(40)18-14-11-8-9-12-15-19-32(37(45,36(43)44)24-27-46-3)35(42)39-33(34(41)5-2)28-29-20-22-31(23-21-29)47-26-16-25-38/h15,19-23,32-33,45H,4-14,16-18,24-28H2,1-3H3,(H,39,42)(H,43,44)/b19-15+/t32-,33+,37+/m1/s1.

What are the key properties of (E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

(E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid has a molecular weight of 663.87 g/mol, XLogP of 6.73, 29 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)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 162228841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).