2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C38H42Cl2N4O8 — CID 129020421

About 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129020421) has the molecular formula C38H42Cl2N4O8 and a molecular weight of 753.68 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129020421
• Molecular Formula: C38H42Cl2N4O8
• Molecular Weight: 753.68 g/mol
• Exact Mass: 752.24
• IUPAC Name: 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCNCC(O)CO)c1Cl
• InChI: InChI=1S/C38H42Cl2N4O8/c1-24-27(6-3-7-30(24)31-8-4-9-33(36(31)40)50-11-5-10-42-19-29(47)20-45)22-52-35-14-34(51-21-26-12-25(15-41)16-43-17-26)28(13-32(35)39)18-44-38(2,23-46)37(48)49/h3-4,6-9,12-14,16-17,29,42,44-47H,5,10-11,18-23H2,1-2H3,(H,48,49)
• InChIKey: PJWWAVFAZQNZIM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 186.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	753.68
LogP ≤ 5	5.03
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 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129020421) is 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCNCC(O)CO)c1Cl.

What is the InChIKey of 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is PJWWAVFAZQNZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N4O8/c1-24-27(6-3-7-30(24)31-8-4-9-33(36(31)40)50-11-5-10-42-19-29(47)20-45)22-52-35-14-34(51-21-26-12-25(15-41)16-43-17-26)28(13-32(35)39)18-44-38(2,23-46)37(48)49/h3-4,6-9,12-14,16-17,29,42,44-47H,5,10-11,18-23H2,1-2H3,(H,48,49).

What are the key properties of 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 753.68 g/mol, XLogP of 5.03, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129020421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).