(2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid

C48H51ClN4O7 — CID 129049650

About (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid

(2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid (PubChem CID 129049650) has the molecular formula C48H51ClN4O7 and a molecular weight of 831.41 g/mol. Its IUPAC name is (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid
• PubChem CID: 129049650
• Molecular Formula: C48H51ClN4O7
• Molecular Weight: 831.41 g/mol
• Exact Mass: 830.34
• IUPAC Name: (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid
• SMILES: C=C[C@@](CO)(CNCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)(c5ccccc5)C4)c3C)c2C)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C48H51ClN4O7/c1-4-47(32-54,46(55)56)30-52-27-38-22-42(49)45(23-44(38)59-28-36-21-35(24-50)25-51-26-36)60-29-37-11-8-14-40(33(37)2)41-15-9-16-43(34(41)3)58-20-10-18-53-19-17-48(57,31-53)39-12-6-5-7-13-39/h4-9,11-16,21-23,25-26,52,54,57H,1,10,17-20,27-32H2,2-3H3,(H,55,56)/t47-,48?/m0/s1
• InChIKey: VKFPEGAQAUPTKT-FMDAZQDHSA-N
• XLogP: 7.75
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.41
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid?

The IUPAC name of (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid (CID 129049650) is (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid.

What is the SMILES notation for (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid?

The canonical SMILES for (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid is C=C[C@@](CO)(CNCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)(c5ccccc5)C4)c3C)c2C)cc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid?

The InChIKey is VKFPEGAQAUPTKT-FMDAZQDHSA-N. The full InChI is InChI=1S/C48H51ClN4O7/c1-4-47(32-54,46(55)56)30-52-27-38-22-42(49)45(23-44(38)59-28-36-21-35(24-50)25-51-26-36)60-29-37-11-8-14-40(33(37)2)41-15-9-16-43(34(41)3)58-20-10-18-53-19-17-48(57,31-53)39-12-6-5-7-13-39/h4-9,11-16,21-23,25-26,52,54,57H,1,10,17-20,27-32H2,2-3H3,(H,55,56)/t47-,48?/m0/s1.

What are the key properties of (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid?

(2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid has a molecular weight of 831.41 g/mol, XLogP of 7.75, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]methyl]-2-(hydroxymethyl)but-3-enoic acid is sourced from PubChem (CID 129049650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).