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

C46H47ClN6O8 — CID 135361851

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

(3S)-4-[2-[5-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]indazol-1-yl]ethylamino]-3-hydroxybutanoic acid (PubChem CID 135361851) has the molecular formula C46H47ClN6O8 and a molecular weight of 847.37 g/mol. Its IUPAC name is (3S)-4-[2-[5-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]indazol-1-yl]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[5-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]indazol-1-yl]ethylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361851
• Molecular Formula: C46H47ClN6O8
• Molecular Weight: 847.37 g/mol
• Exact Mass: 846.31
• IUPAC Name: (3S)-4-[2-[5-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]indazol-1-yl]ethylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(cnn3CCNC[C@@H](O)CC(=O)O)c2)c1C
• InChI: InChI=1S/C46H47ClN6O8/c1-28-33(27-61-44-18-43(60-26-31-13-30(19-48)20-50-21-31)35(15-41(44)47)22-51-25-37(55)17-46(58)59)5-3-7-39(28)40-8-4-6-38(29(40)2)32-9-10-42-34(14-32)23-52-53(42)12-11-49-24-36(54)16-45(56)57/h3-10,13-15,18,20-21,23,36-37,49,51,54-55H,11-12,16-17,22,24-27H2,1-2H3,(H,56,57)(H,58,59)/t36-,37-/m0/s1
• InChIKey: UPOGONILQUHPKF-BCRBLDSWSA-N
• XLogP: 6.42
• TPSA: 212.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.37
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (3S)-4-[2-[5-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]indazol-1-yl]ethylamino]-3-hydroxybutanoic acid (CID 135361851) is (3S)-4-[2-[5-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]indazol-1-yl]ethylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (3S)-4-[2-[5-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]indazol-1-yl]ethylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3c(cnn3CCNC[C@@H](O)CC(=O)O)c2)c1C.

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

The InChIKey is UPOGONILQUHPKF-BCRBLDSWSA-N. The full InChI is InChI=1S/C46H47ClN6O8/c1-28-33(27-61-44-18-43(60-26-31-13-30(19-48)20-50-21-31)35(15-41(44)47)22-51-25-37(55)17-46(58)59)5-3-7-39(28)40-8-4-6-38(29(40)2)32-9-10-42-34(14-32)23-52-53(42)12-11-49-24-36(54)16-45(56)57/h3-10,13-15,18,20-21,23,36-37,49,51,54-55H,11-12,16-17,22,24-27H2,1-2H3,(H,56,57)(H,58,59)/t36-,37-/m0/s1.

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

(3S)-4-[2-[5-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]indazol-1-yl]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 847.37 g/mol, XLogP of 6.42, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[5-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]indazol-1-yl]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).