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

C43H52ClN3O10S — CID 129049499

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

(2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129049499) has the molecular formula C43H52ClN3O10S and a molecular weight of 838.42 g/mol. Its IUPAC name is (2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129049499
• Molecular Formula: C43H52ClN3O10S
• Molecular Weight: 838.42 g/mol
• Exact Mass: 837.31
• IUPAC Name: (2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid
• SMILES: COC(=O)[C@@H]1CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(S(C)(=O)=O)c5)c(CNC[C@](C)(CO)C(=O)O)cc4Cl)c3C)c2C)C1
• InChI: InChI=1S/C43H52ClN3O10S/c1-28-32(9-6-10-35(28)36-11-7-12-38(29(36)2)55-16-8-14-47-15-13-31(23-47)41(49)54-4)25-57-40-19-39(56-24-30-17-34(22-45-20-30)58(5,52)53)33(18-37(40)44)21-46-26-43(3,27-48)42(50)51/h6-7,9-12,17-20,22,31,46,48H,8,13-16,21,23-27H2,1-5H3,(H,50,51)/t31-,43-/m1/s1
• InChIKey: IOKJMUVCRCTGIM-CUOHSWDWSA-N
• XLogP: 6.02
• TPSA: 173.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.42
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
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 (2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid (CID 129049499) is (2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid is COC(=O)[C@@H]1CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(S(C)(=O)=O)c5)c(CNC[C@](C)(CO)C(=O)O)cc4Cl)c3C)c2C)C1.

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

The InChIKey is IOKJMUVCRCTGIM-CUOHSWDWSA-N. The full InChI is InChI=1S/C43H52ClN3O10S/c1-28-32(9-6-10-35(28)36-11-7-12-38(29(36)2)55-16-8-14-47-15-13-31(23-47)41(49)54-4)25-57-40-19-39(56-24-30-17-34(22-45-20-30)58(5,52)53)33(18-37(40)44)21-46-26-43(3,27-48)42(50)51/h6-7,9-12,17-20,22,31,46,48H,8,13-16,21,23-27H2,1-5H3,(H,50,51)/t31-,43-/m1/s1.

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

(2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 838.42 g/mol, XLogP of 6.02, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[5-chloro-4-[[3-[3-[3-[(3R)-3-methoxycarbonylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]methyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129049499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).