(3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid

C43H46ClN5O9S — CID 135361011

About (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid

(3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid (PubChem CID 135361011) has the molecular formula C43H46ClN5O9S and a molecular weight of 844.39 g/mol. Its IUPAC name is (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361011
• Molecular Formula: C43H46ClN5O9S
• Molecular Weight: 844.39 g/mol
• Exact Mass: 843.27
• IUPAC Name: (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ncc(COCCNC[C@@H](O)CC(=O)O)s2)c1C
• InChI: InChI=1S/C43H46ClN5O9S/c1-26-30(24-58-40-15-39(57-23-29-11-28(16-45)17-47-18-29)31(12-38(40)44)19-48-21-33(51)14-42(54)55)5-3-6-35(26)36-7-4-8-37(27(36)2)43-49-22-34(59-43)25-56-10-9-46-20-32(50)13-41(52)53/h3-8,11-12,15,17-18,22,32-33,46,48,50-51H,9-10,13-14,19-21,23-25H2,1-2H3,(H,52,53)(H,54,55)/t32-,33-/m0/s1
• InChIKey: LCUWAXYIQROSSG-LQJZCPKCSA-N
• XLogP: 6.04
• TPSA: 216.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	844.39
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid (CID 135361011) is (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ncc(COCCNC[C@@H](O)CC(=O)O)s2)c1C.

What is the InChIKey of (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid?

The InChIKey is LCUWAXYIQROSSG-LQJZCPKCSA-N. The full InChI is InChI=1S/C43H46ClN5O9S/c1-26-30(24-58-40-15-39(57-23-29-11-28(16-45)17-47-18-29)31(12-38(40)44)19-48-21-33(51)14-42(54)55)5-3-6-35(26)36-7-4-8-37(27(36)2)43-49-22-34(59-43)25-56-10-9-46-20-32(50)13-41(52)53/h3-8,11-12,15,17-18,22,32-33,46,48,50-51H,9-10,13-14,19-21,23-25H2,1-2H3,(H,52,53)(H,54,55)/t32-,33-/m0/s1.

What are the key properties of (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid?

(3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 844.39 g/mol, XLogP of 6.04, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-thiazol-5-yl]methoxy]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).