(2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

C48H45Cl2N5O8 — CID 142298861

About (2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

(2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 142298861) has the molecular formula C48H45Cl2N5O8 and a molecular weight of 890.82 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 142298861
• Molecular Formula: C48H45Cl2N5O8
• Molecular Weight: 890.82 g/mol
• Exact Mass: 889.26
• IUPAC Name: (2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: [H]/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CO)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@@H](CCO)C(=O)O)c1
• InChI: InChI=1S/C48H45Cl2N5O8/c1-29-35(27-62-46-15-44(60-25-33-11-31(17-51)19-53-21-33)37(13-41(46)49)23-55-43(9-10-56)48(58)59)5-3-7-39(29)40-8-4-6-36(30(40)2)28-63-47-16-45(38(24-57)14-42(47)50)61-26-34-12-32(18-52)20-54-22-34/h3-8,11-17,19-22,43,51,55-57H,9-10,23-28H2,1-2H3,(H,58,59)/b51-17+/t43-/m0/s1
• InChIKey: DSWGEORTSNYNCO-QCNINYCKSA-N
• XLogP: 8.67
• TPSA: 200.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.82
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (CID 142298861) is (2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

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

The canonical SMILES for (2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is [H]/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CO)cc5Cl)c4C)c3C)c(Cl)cc2CN[C@@H](CCO)C(=O)O)c1.

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

The InChIKey is DSWGEORTSNYNCO-QCNINYCKSA-N. The full InChI is InChI=1S/C48H45Cl2N5O8/c1-29-35(27-62-46-15-44(60-25-33-11-31(17-51)19-53-21-33)37(13-41(46)49)23-55-43(9-10-56)48(58)59)5-3-7-39(29)40-8-4-6-36(30(40)2)28-63-47-16-45(38(24-57)14-42(47)50)61-26-34-12-32(18-52)20-54-22-34/h3-8,11-17,19-22,43,51,55-57H,9-10,23-28H2,1-2H3,(H,58,59)/b51-17+/t43-/m0/s1.

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

(2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 890.82 g/mol, XLogP of 8.67, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 142298861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).