(3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid

C45H46ClF3N4O7 — CID 161143286

About (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid

(3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid (PubChem CID 161143286) has the molecular formula C45H46ClF3N4O7 and a molecular weight of 847.33 g/mol. Its IUPAC name is (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid
• PubChem CID: 161143286
• Molecular Formula: C45H46ClF3N4O7
• Molecular Weight: 847.33 g/mol
• Exact Mass: 846.30
• IUPAC Name: (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@H](C)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)c(C(F)(F)F)c2)c1C
• InChI: InChI=1S/C45H46ClF3N4O7/c1-27(54)20-52-23-34-16-40(46)43(18-42(34)59-25-31-14-30(19-50)21-53-22-31)60-26-33-6-4-8-37(28(33)2)38-9-5-7-36(29(38)3)32-10-11-41(39(15-32)45(47,48)49)58-13-12-51-24-35(55)17-44(56)57/h4-11,14-16,18,21-22,27,35,51-52,54-55H,12-13,17,20,23-26H2,1-3H3,(H,56,57)/t27-,35-/m0/s1
• InChIKey: PPUBILRZAZGBCP-UXCMTWRGSA-N
• XLogP: 8.01
• TPSA: 166.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.33
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid (CID 161143286) is (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@H](C)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)c(C(F)(F)F)c2)c1C.

What is the InChIKey of (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid?

The InChIKey is PPUBILRZAZGBCP-UXCMTWRGSA-N. The full InChI is InChI=1S/C45H46ClF3N4O7/c1-27(54)20-52-23-34-16-40(46)43(18-42(34)59-25-31-14-30(19-50)21-53-22-31)60-26-33-6-4-8-37(28(33)2)38-9-5-7-36(29(38)3)32-10-11-41(39(15-32)45(47,48)49)58-13-12-51-24-35(55)17-44(56)57/h4-11,14-16,18,21-22,27,35,51-52,54-55H,12-13,17,20,23-26H2,1-3H3,(H,56,57)/t27-,35-/m0/s1.

What are the key properties of (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid?

(3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 847.33 g/mol, XLogP of 8.01, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2S)-2-hydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 161143286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).