2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C44H51ClN4O9 — CID 129037033

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129037033) has the molecular formula C44H51ClN4O9 and a molecular weight of 815.36 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129037033
• Molecular Formula: C44H51ClN4O9
• Molecular Weight: 815.36 g/mol
• Exact Mass: 814.33
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CCOC(=O)C1(CO)CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(C)(CO)C(=O)O)cc4Cl)c3C)c2C)C1
• InChI: InChI=1S/C44H51ClN4O9/c1-5-55-42(54)44(28-51)13-15-49(26-44)14-8-16-56-38-12-7-11-36(30(38)3)35-10-6-9-33(29(35)2)25-58-40-19-39(57-24-32-17-31(20-46)21-47-22-32)34(18-37(40)45)23-48-43(4,27-50)41(52)53/h6-7,9-12,17-19,21-22,48,50-51H,5,8,13-16,23-28H2,1-4H3,(H,52,53)
• InChIKey: FOKKZLDLIMXOPI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 183.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.36
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129037033) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CCOC(=O)C1(CO)CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(C)(CO)C(=O)O)cc4Cl)c3C)c2C)C1.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is FOKKZLDLIMXOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51ClN4O9/c1-5-55-42(54)44(28-51)13-15-49(26-44)14-8-16-56-38-12-7-11-36(30(38)3)35-10-6-9-33(29(35)2)25-58-40-19-39(57-24-32-17-31(20-46)21-47-22-32)34(18-37(40)45)23-48-43(4,27-50)41(52)53/h6-7,9-12,17-19,21-22,48,50-51H,5,8,13-16,23-28H2,1-4H3,(H,52,53).

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 815.36 g/mol, XLogP of 5.99, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129037033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).