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

C41H47Cl2N3O11S — CID 158289480

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

(2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 158289480) has the molecular formula C41H47Cl2N3O11S and a molecular weight of 860.81 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 158289480
• Molecular Formula: C41H47Cl2N3O11S
• Molecular Weight: 860.81 g/mol
• Exact Mass: 859.23
• IUPAC Name: (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: COC(=O)[C@@H]1C[C@@H](O)CN1CCCOc1cccc(-c2cccc(COc3cc(OCc4cncc(S(C)(=O)=O)c4)c(CN[C@@](C)(CO)C(=O)O)cc3Cl)c2C)c1Cl
• InChI: InChI=1S/C41H47Cl2N3O11S/c1-25-27(8-5-9-31(25)32-10-6-11-35(38(32)43)55-13-7-12-46-21-29(48)16-34(46)39(49)54-3)23-57-37-17-36(56-22-26-14-30(20-44-18-26)58(4,52)53)28(15-33(37)42)19-45-41(2,24-47)40(50)51/h5-6,8-11,14-15,17-18,20,29,34,45,47-48H,7,12-13,16,19,21-24H2,1-4H3,(H,50,51)/t29-,34+,41+/m1/s1
• InChIKey: GLEJLGZDEWPRDL-IFVXULAQSA-N
• XLogP: 5.23
• TPSA: 194.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.81
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 158289480) is (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is COC(=O)[C@@H]1C[C@@H](O)CN1CCCOc1cccc(-c2cccc(COc3cc(OCc4cncc(S(C)(=O)=O)c4)c(CN[C@@](C)(CO)C(=O)O)cc3Cl)c2C)c1Cl.

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

The InChIKey is GLEJLGZDEWPRDL-IFVXULAQSA-N. The full InChI is InChI=1S/C41H47Cl2N3O11S/c1-25-27(8-5-9-31(25)32-10-6-11-35(38(32)43)55-13-7-12-46-21-29(48)16-34(46)39(49)54-3)23-57-37-17-36(56-22-26-14-30(20-44-18-26)58(4,52)53)28(15-33(37)42)19-45-41(2,24-47)40(50)51/h5-6,8-11,14-15,17-18,20,29,34,45,47-48H,7,12-13,16,19,21-24H2,1-4H3,(H,50,51)/t29-,34+,41+/m1/s1.

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

(2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 860.81 g/mol, XLogP of 5.23, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[[3-[2-chloro-3-[3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 158289480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).