4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C44H46ClN5O7 — CID 135361837

About 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361837) has the molecular formula C44H46ClN5O7 and a molecular weight of 792.33 g/mol. Its IUPAC name is 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361837
• Molecular Formula: C44H46ClN5O7
• Molecular Weight: 792.33 g/mol
• Exact Mass: 791.31
• IUPAC Name: 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN5CC[C@@H](O)C5)cc4Cl)c3C)c2C)ccc1CNCC(O)CC(=O)O
• InChI: InChI=1S/C44H46ClN5O7/c1-27-32(26-57-42-17-41(56-25-30-14-29(18-46)19-47-20-30)33(15-39(42)45)23-50-13-12-34(51)24-50)6-4-7-36(27)37-8-5-9-38(28(37)2)40-11-10-31(44(49-40)55-3)21-48-22-35(52)16-43(53)54/h4-11,14-15,17,19-20,34-35,48,51-52H,12-13,16,21-26H2,1-3H3,(H,53,54)/t34-,35?/m1/s1
• InChIKey: XKFAAEXMJVOXTH-IFDNYZKCSA-N
• XLogP: 6.61
• TPSA: 170.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.33
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 135361837) is 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(-c2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN5CC[C@@H](O)C5)cc4Cl)c3C)c2C)ccc1CNCC(O)CC(=O)O.

What is the InChIKey of 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is XKFAAEXMJVOXTH-IFDNYZKCSA-N. The full InChI is InChI=1S/C44H46ClN5O7/c1-27-32(26-57-42-17-41(56-25-30-14-29(18-46)19-47-20-30)33(15-39(42)45)23-50-13-12-34(51)24-50)6-4-7-36(27)37-8-5-9-38(28(37)2)40-11-10-31(44(49-40)55-3)21-48-22-35(52)16-43(53)54/h4-11,14-15,17,19-20,34-35,48,51-52H,12-13,16,21-26H2,1-3H3,(H,53,54)/t34-,35?/m1/s1.

What are the key properties of 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 792.33 g/mol, XLogP of 6.61, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).