(2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid

C47H61F4N3O6 — CID 177032250

About (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid

(2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid (PubChem CID 177032250) has the molecular formula C47H61F4N3O6 and a molecular weight of 840.01 g/mol. Its IUPAC name is (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid
• PubChem CID: 177032250
• Molecular Formula: C47H61F4N3O6
• Molecular Weight: 840.01 g/mol
• Exact Mass: 839.45
• IUPAC Name: (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid
• SMILES: C=C(C)C(F)(F)C1(C(=O)N(C)[C@@H](Cc2cccc3c(-c4c(OC)cc(COC5CCN(CCCC)CC5)cc4OC)cccc23)C(=O)O)CCN(CC(F)(F)/C=C/C)CC1
• InChI: InChI=1S/C47H61F4N3O6/c1-8-10-22-53-23-17-35(18-24-53)60-30-33-27-40(58-6)42(41(28-33)59-7)38-16-12-14-36-34(13-11-15-37(36)38)29-39(43(55)56)52(5)44(57)45(47(50,51)32(3)4)20-25-54(26-21-45)31-46(48,49)19-9-2/h9,11-16,19,27-28,35,39H,3,8,10,17-18,20-26,29-31H2,1-2,4-7H3,(H,55,56)/b19-9+/t39-/m0/s1
• InChIKey: JVJWVXLLYHBDHQ-PYQVXEAPSA-N
• XLogP: 9.26
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.01
LogP ≤ 5	9.26
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 (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid?

The IUPAC name of (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid (CID 177032250) is (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid?

The canonical SMILES for (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid is C=C(C)C(F)(F)C1(C(=O)N(C)[C@@H](Cc2cccc3c(-c4c(OC)cc(COC5CCN(CCCC)CC5)cc4OC)cccc23)C(=O)O)CCN(CC(F)(F)/C=C/C)CC1.

What is the InChIKey of (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid?

The InChIKey is JVJWVXLLYHBDHQ-PYQVXEAPSA-N. The full InChI is InChI=1S/C47H61F4N3O6/c1-8-10-22-53-23-17-35(18-24-53)60-30-33-27-40(58-6)42(41(28-33)59-7)38-16-12-14-36-34(13-11-15-37(36)38)29-39(43(55)56)52(5)44(57)45(47(50,51)32(3)4)20-25-54(26-21-45)31-46(48,49)19-9-2/h9,11-16,19,27-28,35,39H,3,8,10,17-18,20-26,29-31H2,1-2,4-7H3,(H,55,56)/b19-9+/t39-/m0/s1.

What are the key properties of (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid?

(2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid has a molecular weight of 840.01 g/mol, XLogP of 9.26, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[4-[(1-butylpiperidin-4-yl)oxymethyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[4-(1,1-difluoro-2-methylprop-2-enyl)-1-[(E)-2,2-difluoropent-3-enyl]piperidine-4-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 177032250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).