(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

C45H50ClN5O8 — CID 167159914

About (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 167159914) has the molecular formula C45H50ClN5O8 and a molecular weight of 824.37 g/mol. Its IUPAC name is (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 167159914
• Molecular Formula: C45H50ClN5O8
• Molecular Weight: 824.37 g/mol
• Exact Mass: 823.33
• IUPAC Name: (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: CNC(O)c1cc(-c2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC[C@@H](O)CC(=O)O)cc4Cl)c3C)c2C)ccc1OCCNCCO
• InChI: InChI=1S/C45H50ClN5O8/c1-28-33(27-59-43-20-42(58-26-31-16-30(21-47)22-50-23-31)34(18-40(43)46)24-51-25-35(53)19-44(54)55)6-4-8-37(28)38-9-5-7-36(29(38)2)32-10-11-41(39(17-32)45(56)48-3)57-15-13-49-12-14-52/h4-11,16-18,20,22-23,35,45,48-49,51-53,56H,12-15,19,24-27H2,1-3H3,(H,54,55)/t35-,45?/m0/s1
• InChIKey: BNSSSAIBZPTHKS-TUIDWXDSSA-N
• XLogP: 5.81
• TPSA: 198.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	824.37
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 167159914) is (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is CNC(O)c1cc(-c2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC[C@@H](O)CC(=O)O)cc4Cl)c3C)c2C)ccc1OCCNCCO.

What is the InChIKey of (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is BNSSSAIBZPTHKS-TUIDWXDSSA-N. The full InChI is InChI=1S/C45H50ClN5O8/c1-28-33(27-59-43-20-42(58-26-31-16-30(21-47)22-50-23-31)34(18-40(43)46)24-51-25-35(53)19-44(54)55)6-4-8-37(28)38-9-5-7-36(29(38)2)32-10-11-41(39(17-32)45(56)48-3)57-15-13-49-12-14-52/h4-11,16-18,20,22-23,35,45,48-49,51-53,56H,12-15,19,24-27H2,1-3H3,(H,54,55)/t35-,45?/m0/s1.

What are the key properties of (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 824.37 g/mol, XLogP of 5.81, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-(2-hydroxyethylamino)ethoxy]-3-[hydroxy(methylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 167159914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).