(2S)-3-[5-[4-[[1-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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

C48H59F6N3O6 — CID 177032456

About (2S)-3-[5-[4-[[1-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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 177032456) has the molecular formula C48H59F6N3O6 and a molecular weight of 888.00 g/mol. Its IUPAC name is (2S)-3-[5-[4-[[1-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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: 177032456
• Molecular Formula: C48H59F6N3O6
• Molecular Weight: 888.00 g/mol
• Exact Mass: 887.43
• IUPAC Name: (2S)-3-[5-[4-[[1-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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)CN1CCC(OCc2cc(OC)c(-c3cccc4c(C[C@@H](C(=O)O)N(C)C(=O)C5(C(F)(F)C(=C)C)CCN(CC(F)(F)/C=C/C)CC5)cccc34)c(OC)c2)CC1
• InChI: InChI=1S/C48H59F6N3O6/c1-9-18-46(49,50)29-57-23-19-45(20-24-57,48(53,54)32(4)5)44(60)55(6)39(43(58)59)27-34-12-10-14-37-36(34)13-11-15-38(37)42-40(61-7)25-33(26-41(42)62-8)28-63-35-16-21-56(22-17-35)30-47(51,52)31(2)3/h9-15,18,25-26,35,39H,2,4,16-17,19-24,27-30H2,1,3,5-8H3,(H,58,59)/b18-9+/t39-/m0/s1
• InChIKey: OJBSRFCACWITDQ-HINDHUETSA-N
• XLogP: 9.68
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.00
LogP ≤ 5	9.68
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-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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 177032456) is (2S)-3-[5-[4-[[1-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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)CN1CCC(OCc2cc(OC)c(-c3cccc4c(C[C@@H](C(=O)O)N(C)C(=O)C5(C(F)(F)C(=C)C)CCN(CC(F)(F)/C=C/C)CC5)cccc34)c(OC)c2)CC1.

What is the InChIKey of (2S)-3-[5-[4-[[1-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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 OJBSRFCACWITDQ-HINDHUETSA-N. The full InChI is InChI=1S/C48H59F6N3O6/c1-9-18-46(49,50)29-57-23-19-45(20-24-57,48(53,54)32(4)5)44(60)55(6)39(43(58)59)27-34-12-10-14-37-36(34)13-11-15-38(37)42-40(61-7)25-33(26-41(42)62-8)28-63-35-16-21-56(22-17-35)30-47(51,52)31(2)3/h9-15,18,25-26,35,39H,2,4,16-17,19-24,27-30H2,1,3,5-8H3,(H,58,59)/b18-9+/t39-/m0/s1.

What are the key properties of (2S)-3-[5-[4-[[1-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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 888.00 g/mol, XLogP of 9.68, 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-(2,2-difluoro-3-methylbut-3-enyl)piperidin-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 177032456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).