(2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid

C48H41Cl3N4O7 — CID 148792095

About (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid

(2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid (PubChem CID 148792095) has the molecular formula C48H41Cl3N4O7 and a molecular weight of 892.24 g/mol. Its IUPAC name is (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid
• PubChem CID: 148792095
• Molecular Formula: C48H41Cl3N4O7
• Molecular Weight: 892.24 g/mol
• Exact Mass: 890.20
• IUPAC Name: (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid
• SMILES: [C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(Cl)cc5Cl)c4C)c3C)c(Cl)cc2CC[C@@H](C(=O)O)[C@H](C)O)c1
• InChI: InChI=1S/C48H41Cl3N4O7/c1-28-35(26-61-45-17-44(59-25-33-14-37(53-4)23-55-22-33)34(15-41(45)49)11-12-40(30(3)56)48(57)58)7-5-9-38(28)39-10-6-8-36(29(39)2)27-62-47-18-46(42(50)16-43(47)51)60-24-32-13-31(19-52)20-54-21-32/h5-10,13-18,20-23,30,40,56H,11-12,24-27H2,1-3H3,(H,57,58)/t30-,40+/m0/s1
• InChIKey: OMJGOMNVWLUCBJ-KSXAPKRDSA-N
• XLogP: 11.47
• TPSA: 148.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.24
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid?

The IUPAC name of (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid (CID 148792095) is (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid.

What is the SMILES notation for (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid?

The canonical SMILES for (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid is [C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(Cl)cc5Cl)c4C)c3C)c(Cl)cc2CC[C@@H](C(=O)O)[C@H](C)O)c1.

What is the InChIKey of (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid?

The InChIKey is OMJGOMNVWLUCBJ-KSXAPKRDSA-N. The full InChI is InChI=1S/C48H41Cl3N4O7/c1-28-35(26-61-45-17-44(59-25-33-14-37(53-4)23-55-22-33)34(15-41(45)49)11-12-40(30(3)56)48(57)58)7-5-9-38(28)39-10-6-8-36(29(39)2)27-62-47-18-46(42(50)16-43(47)51)60-24-32-13-31(19-52)20-54-21-32/h5-10,13-18,20-23,30,40,56H,11-12,24-27H2,1-3H3,(H,57,58)/t30-,40+/m0/s1.

What are the key properties of (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid?

(2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid has a molecular weight of 892.24 g/mol, XLogP of 11.47, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 148792095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).