methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate

C32H40FNO7S — CID 58115114

About methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate

methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate (PubChem CID 58115114) has the molecular formula C32H40FNO7S and a molecular weight of 601.74 g/mol. Its IUPAC name is methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate.

Molecular Properties

• Compound Name: methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate
• PubChem CID: 58115114
• Molecular Formula: C32H40FNO7S
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.25
• IUPAC Name: methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate
• SMILES: C=CCOc1ccc(C[C@H](CS(=O)(=O)c2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC=C)C(=O)OC)cc1
• InChI: InChI=1S/C32H40FNO7S/c1-6-8-24(32(37)40-5)20-30(35)29(18-22(3)4)34-31(36)25(19-23-9-13-27(14-10-23)41-17-7-2)21-42(38,39)28-15-11-26(33)12-16-28/h6-7,9-16,22,24-25,29H,1-2,8,17-21H2,3-5H3,(H,34,36)/t24-,25-,29+/m1/s1
• InChIKey: IKZYAOAJDDCOTN-MIHVYDCKSA-N
• XLogP: 4.88
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate?

The IUPAC name of methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate (CID 58115114) is methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate.

What is the SMILES notation for methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate?

The canonical SMILES for methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate is C=CCOc1ccc(C[C@H](CS(=O)(=O)c2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC=C)C(=O)OC)cc1.

What is the InChIKey of methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate?

The InChIKey is IKZYAOAJDDCOTN-MIHVYDCKSA-N. The full InChI is InChI=1S/C32H40FNO7S/c1-6-8-24(32(37)40-5)20-30(35)29(18-22(3)4)34-31(36)25(19-23-9-13-27(14-10-23)41-17-7-2)21-42(38,39)28-15-11-26(33)12-16-28/h6-7,9-16,22,24-25,29H,1-2,8,17-21H2,3-5H3,(H,34,36)/t24-,25-,29+/m1/s1.

What are the key properties of methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate?

methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate has a molecular weight of 601.74 g/mol, XLogP of 4.88, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate is sourced from PubChem (CID 58115114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).