(3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid

C39H45ClN2O9 — CID 160982863

About (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid

(3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid (PubChem CID 160982863) has the molecular formula C39H45ClN2O9 and a molecular weight of 721.25 g/mol. Its IUPAC name is (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid
• PubChem CID: 160982863
• Molecular Formula: C39H45ClN2O9
• Molecular Weight: 721.25 g/mol
• Exact Mass: 720.28
• IUPAC Name: (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(-c4ccc(OCCNC[C@H](O)CC(=O)O)cc4)c3C)c2C)c(Cl)cc1CCC[C@H](O)CC(=O)O
• InChI: InChI=1S/C39H45ClN2O9/c1-24-28(23-51-39-35(40)19-27(38(42-39)49-3)7-4-9-29(43)20-36(45)46)8-5-11-33(24)34-12-6-10-32(25(34)2)26-13-15-31(16-14-26)50-18-17-41-22-30(44)21-37(47)48/h5-6,8,10-16,19,29-30,41,43-44H,4,7,9,17-18,20-23H2,1-3H3,(H,45,46)(H,47,48)/t29-,30+/m0/s1
• InChIKey: SZSYBOIPTIQXTG-XZWHSSHBSA-N
• XLogP: 6.24
• TPSA: 167.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.25
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid?

The IUPAC name of (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid (CID 160982863) is (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid.

What is the SMILES notation for (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid?

The canonical SMILES for (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid is COc1nc(OCc2cccc(-c3cccc(-c4ccc(OCCNC[C@H](O)CC(=O)O)cc4)c3C)c2C)c(Cl)cc1CCC[C@H](O)CC(=O)O.

What is the InChIKey of (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid?

The InChIKey is SZSYBOIPTIQXTG-XZWHSSHBSA-N. The full InChI is InChI=1S/C39H45ClN2O9/c1-24-28(23-51-39-35(40)19-27(38(42-39)49-3)7-4-9-29(43)20-36(45)46)8-5-11-33(24)34-12-6-10-32(25(34)2)26-13-15-31(16-14-26)50-18-17-41-22-30(44)21-37(47)48/h5-6,8,10-16,19,29-30,41,43-44H,4,7,9,17-18,20-23H2,1-3H3,(H,45,46)(H,47,48)/t29-,30+/m0/s1.

What are the key properties of (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid?

(3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid has a molecular weight of 721.25 g/mol, XLogP of 6.24, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 160982863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).