(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid

C45H46Cl2N4O9 — CID 142459976

About (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid

(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid (PubChem CID 142459976) has the molecular formula C45H46Cl2N4O9 and a molecular weight of 857.79 g/mol. Its IUPAC name is (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
• PubChem CID: 142459976
• Molecular Formula: C45H46Cl2N4O9
• Molecular Weight: 857.79 g/mol
• Exact Mass: 856.26
• IUPAC Name: (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C45H46Cl2N4O9/c1-27-31(26-60-43-18-42(59-25-30-13-29(19-48)20-50-21-30)32(14-41(43)47)22-51-24-34(53)16-45(56)57)5-3-6-36(27)37-7-4-8-38(28(37)2)39-10-9-35(17-40(39)46)58-12-11-49-23-33(52)15-44(54)55/h3-10,13-14,17-18,20-21,33-34,49,51-53H,11-12,15-16,22-26H2,1-2H3,(H,54,55)(H,56,57)/t33-,34-/m0/s1
• InChIKey: KSSJLDBZNWWOHO-HEVIKAOCSA-N
• XLogP: 7.10
• TPSA: 203.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	857.79
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid (CID 142459976) is (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2Cl)c1C.

What is the InChIKey of (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid?

The InChIKey is KSSJLDBZNWWOHO-HEVIKAOCSA-N. The full InChI is InChI=1S/C45H46Cl2N4O9/c1-27-31(26-60-43-18-42(59-25-30-13-29(19-48)20-50-21-30)32(14-41(43)47)22-51-24-34(53)16-45(56)57)5-3-6-36(27)37-7-4-8-38(28(37)2)39-10-9-35(17-40(39)46)58-12-11-49-23-33(52)15-44(54)55/h3-10,13-14,17-18,20-21,33-34,49,51-53H,11-12,15-16,22-26H2,1-2H3,(H,54,55)(H,56,57)/t33-,34-/m0/s1.

What are the key properties of (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid?

(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 857.79 g/mol, XLogP of 7.10, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 142459976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).