(3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid

C47H47ClN4O9 — CID 135361635

About (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid

(3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid (PubChem CID 135361635) has the molecular formula C47H47ClN4O9 and a molecular weight of 847.36 g/mol. Its IUPAC name is (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361635
• Molecular Formula: C47H47ClN4O9
• Molecular Weight: 847.36 g/mol
• Exact Mass: 846.30
• IUPAC Name: (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(CCNC[C@@H](O)CC(=O)O)coc3c2)c1C
• InChI: InChI=1S/C47H47ClN4O9/c1-28-33(26-61-45-18-43(59-25-31-13-30(19-49)20-51-21-31)35(14-42(45)48)22-52-24-37(54)17-47(57)58)5-3-7-39(28)40-8-4-6-38(29(40)2)32-9-10-41-34(27-60-44(41)15-32)11-12-50-23-36(53)16-46(55)56/h3-10,13-15,18,20-21,27,36-37,50,52-54H,11-12,16-17,22-26H2,1-2H3,(H,55,56)(H,57,58)/t36-,37-/m0/s1
• InChIKey: DQIACVPZEMPCEY-BCRBLDSWSA-N
• XLogP: 7.35
• TPSA: 207.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.36
LogP ≤ 5	7.35
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-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid (CID 135361635) is (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(CCNC[C@@H](O)CC(=O)O)coc3c2)c1C.

What is the InChIKey of (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid?

The InChIKey is DQIACVPZEMPCEY-BCRBLDSWSA-N. The full InChI is InChI=1S/C47H47ClN4O9/c1-28-33(26-61-45-18-43(59-25-31-13-30(19-49)20-51-21-31)35(14-42(45)48)22-52-24-37(54)17-47(57)58)5-3-7-39(28)40-8-4-6-38(29(40)2)32-9-10-41-34(27-60-44(41)15-32)11-12-50-23-36(53)16-46(55)56/h3-10,13-15,18,20-21,27,36-37,50,52-54H,11-12,16-17,22-26H2,1-2H3,(H,55,56)(H,57,58)/t36-,37-/m0/s1.

What are the key properties of (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid?

(3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 847.36 g/mol, XLogP of 7.35, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[6-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1-benzofuran-3-yl]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).