(3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C36H40Cl2N4O9 — CID 142459934

About (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 142459934) has the molecular formula C36H40Cl2N4O9 and a molecular weight of 743.64 g/mol. Its IUPAC name is (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 142459934
• Molecular Formula: C36H40Cl2N4O9
• Molecular Weight: 743.64 g/mol
• Exact Mass: 742.22
• IUPAC Name: (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCC(=O)O
• InChI: InChI=1S/C36H40Cl2N4O9/c1-48-35-22(17-39-15-5-10-31(44)45)11-13-29(41-35)50-20-24-6-3-8-27(33(24)37)28-9-4-7-25(34(28)38)21-51-30-14-12-23(36(42-30)49-2)18-40-19-26(43)16-32(46)47/h3-4,6-9,11-14,26,39-40,43H,5,10,15-21H2,1-2H3,(H,44,45)(H,46,47)/t26-/m0/s1
• InChIKey: BTSQVTHIZBBUEB-SANMLTNESA-N
• XLogP: 5.51
• TPSA: 181.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
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-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 142459934) is (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNC[C@@H](O)CC(=O)O)c(OC)n4)c3Cl)c2Cl)ccc1CNCCCC(=O)O.

What is the InChIKey of (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is BTSQVTHIZBBUEB-SANMLTNESA-N. The full InChI is InChI=1S/C36H40Cl2N4O9/c1-48-35-22(17-39-15-5-10-31(44)45)11-13-29(41-35)50-20-24-6-3-8-27(33(24)37)28-9-4-7-25(34(28)38)21-51-30-14-12-23(36(42-30)49-2)18-40-19-26(43)16-32(46)47/h3-4,6-9,11-14,26,39-40,43H,5,10,15-21H2,1-2H3,(H,44,45)(H,46,47)/t26-/m0/s1.

What are the key properties of (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 743.64 g/mol, XLogP of 5.51, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[6-[[3-[3-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 142459934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).