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

C38H44ClN3O9 — CID 135360806

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

(3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (PubChem CID 135360806) has the molecular formula C38H44ClN3O9 and a molecular weight of 722.23 g/mol. Its IUPAC name is (3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
• PubChem CID: 135360806
• Molecular Formula: C38H44ClN3O9
• Molecular Weight: 722.23 g/mol
• Exact Mass: 721.28
• IUPAC Name: (3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(-c4ccc(OCCNC[C@@H](O)CC(=O)O)cc4)c3C)c2C)c(Cl)cc1CNC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C38H44ClN3O9/c1-23-26(22-51-38-34(39)16-27(37(42-38)49-3)19-41-21-29(44)18-36(47)48)6-4-8-32(23)33-9-5-7-31(24(33)2)25-10-12-30(13-11-25)50-15-14-40-20-28(43)17-35(45)46/h4-13,16,28-29,40-41,43-44H,14-15,17-22H2,1-3H3,(H,45,46)(H,47,48)/t28-,29-/m0/s1
• InChIKey: UOKGRGCGYMORGD-VMPREFPWSA-N
• XLogP: 5.00
• TPSA: 179.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.23
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (CID 135360806) is (3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is COc1nc(OCc2cccc(-c3cccc(-c4ccc(OCCNC[C@@H](O)CC(=O)O)cc4)c3C)c2C)c(Cl)cc1CNC[C@@H](O)CC(=O)O.

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

The InChIKey is UOKGRGCGYMORGD-VMPREFPWSA-N. The full InChI is InChI=1S/C38H44ClN3O9/c1-23-26(22-51-38-34(39)16-27(37(42-38)49-3)19-41-21-29(44)18-36(47)48)6-4-8-32(23)33-9-5-7-31(24(33)2)25-10-12-30(13-11-25)50-15-14-40-20-28(43)17-35(45)46/h4-13,16,28-29,40-41,43-44H,14-15,17-22H2,1-3H3,(H,45,46)(H,47,48)/t28-,29-/m0/s1.

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

(3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 722.23 g/mol, XLogP of 5.00, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135360806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).