2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid

C46H54Cl2N2O10 — CID 134299003

About 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 134299003) has the molecular formula C46H54Cl2N2O10 and a molecular weight of 865.85 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 134299003
• Molecular Formula: C46H54Cl2N2O10
• Molecular Weight: 865.85 g/mol
• Exact Mass: 864.32
• IUPAC Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCC3CC3)c(CNC(CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCC3CC3)c(CNC(CCO)C(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C46H54Cl2N2O10/c1-27-31(25-59-43-19-41(57-23-29-9-10-29)33(17-37(43)47)21-49-39(13-15-51)45(53)54)5-3-7-35(27)36-8-4-6-32(28(36)2)26-60-44-20-42(58-24-30-11-12-30)34(18-38(44)48)22-50-40(14-16-52)46(55)56/h3-8,17-20,29-30,39-40,49-52H,9-16,21-26H2,1-2H3,(H,53,54)(H,55,56)
• InChIKey: FTLSSLISORYFIP-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 176.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.85
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid?

The IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid (CID 134299003) is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid.

What is the SMILES notation for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid?

The canonical SMILES for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid is Cc1c(COc2cc(OCC3CC3)c(CNC(CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCC3CC3)c(CNC(CCO)C(=O)O)cc2Cl)c1C.

What is the InChIKey of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid?

The InChIKey is FTLSSLISORYFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54Cl2N2O10/c1-27-31(25-59-43-19-41(57-23-29-9-10-29)33(17-37(43)47)21-49-39(13-15-51)45(53)54)5-3-7-35(27)36-8-4-6-32(28(36)2)26-60-44-20-42(58-24-30-11-12-30)34(18-38(44)48)22-50-40(14-16-52)46(55)56/h3-8,17-20,29-30,39-40,49-52H,9-16,21-26H2,1-2H3,(H,53,54)(H,55,56).

What are the key properties of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid?

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 865.85 g/mol, XLogP of 7.86, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 134299003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).