(2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

C54H53Cl2N5O9 — CID 161215749

About (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

(2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 161215749) has the molecular formula C54H53Cl2N5O9 and a molecular weight of 986.95 g/mol. Its IUPAC name is (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• PubChem CID: 161215749
• Molecular Formula: C54H53Cl2N5O9
• Molecular Weight: 986.95 g/mol
• Exact Mass: 985.32
• IUPAC Name: (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• SMILES: C=C(O)[C@@](C)(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CC[C@](C)(CO)C(=O)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C54H53Cl2N5O9/c1-33-41(29-69-50-18-48(67-27-38-14-36(20-57)22-59-24-38)40(16-46(50)55)12-13-53(4,31-62)52(65)66)8-6-10-44(33)45-11-7-9-42(34(45)2)30-70-51-19-49(68-28-39-15-37(21-58)23-60-25-39)43(17-47(51)56)26-61-54(5,32-63)35(3)64/h6-11,14-19,22-25,61-64H,3,12-13,26-32H2,1-2,4-5H3,(H,65,66)/t53-,54-/m1/s1
• InChIKey: MEHYEZTWFITNEX-RDTHBMROSA-N
• XLogP: 10.05
• TPSA: 220.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.95
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The IUPAC name of (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (CID 161215749) is (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

What is the SMILES notation for (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The canonical SMILES for (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is C=C(O)[C@@](C)(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CC[C@](C)(CO)C(=O)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1.

What is the InChIKey of (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The InChIKey is MEHYEZTWFITNEX-RDTHBMROSA-N. The full InChI is InChI=1S/C54H53Cl2N5O9/c1-33-41(29-69-50-18-48(67-27-38-14-36(20-57)22-59-24-38)40(16-46(50)55)12-13-53(4,31-62)52(65)66)8-6-10-44(33)45-11-7-9-42(34(45)2)30-70-51-19-49(68-28-39-15-37(21-58)23-60-25-39)43(17-47(51)56)26-61-54(5,32-63)35(3)64/h6-11,14-19,22-25,61-64H,3,12-13,26-32H2,1-2,4-5H3,(H,65,66)/t53-,54-/m1/s1.

What are the key properties of (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

(2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 986.95 g/mol, XLogP of 10.05, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-1,3-dihydroxy-2-methylbut-3-en-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 161215749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).