2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid

C41H47ClN4O7 — CID 155050918

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 155050918) has the molecular formula C41H47ClN4O7 and a molecular weight of 743.30 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 155050918
• Molecular Formula: C41H47ClN4O7
• Molecular Weight: 743.30 g/mol
• Exact Mass: 742.31
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)C(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C
• InChI: InChI=1S/C41H47ClN4O7/c1-27-31(8-5-9-34(27)35-10-6-11-37(28(35)2)51-15-7-13-46-14-12-33(48)23-46)25-53-39-18-38(52-24-30-16-29(19-43)20-44-21-30)32(17-36(39)42)22-45(4)41(3,26-47)40(49)50/h5-6,8-11,16-18,20-21,33,47-48H,7,12-15,22-26H2,1-4H3,(H,49,50)/t33-,41?/m1/s1
• InChIKey: SMXOEHRPIYYLEG-OMPOXAJLSA-N
• XLogP: 6.15
• TPSA: 148.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.30
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid (CID 155050918) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-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-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)C(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.

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

The InChIKey is SMXOEHRPIYYLEG-OMPOXAJLSA-N. The full InChI is InChI=1S/C41H47ClN4O7/c1-27-31(8-5-9-34(27)35-10-6-11-37(28(35)2)51-15-7-13-46-14-12-33(48)23-46)25-53-39-18-38(52-24-30-16-29(19-43)20-44-21-30)32(17-36(39)42)22-45(4)41(3,26-47)40(49)50/h5-6,8-11,16-18,20-21,33,47-48H,7,12-15,22-26H2,1-4H3,(H,49,50)/t33-,41?/m1/s1.

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

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 743.30 g/mol, XLogP of 6.15, 17 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155050918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).