(3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid

C47H48BrN3O9 — CID 159429773

About (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid

(3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid (PubChem CID 159429773) has the molecular formula C47H48BrN3O9 and a molecular weight of 878.82 g/mol. Its IUPAC name is (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid
• PubChem CID: 159429773
• Molecular Formula: C47H48BrN3O9
• Molecular Weight: 878.82 g/mol
• Exact Mass: 877.26
• IUPAC Name: (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid
• SMILES: Cc1c(-c2ccc(OCCCC[C@@H](O)CC(=O)O)cc2)cccc1-c1cccc2c1CC[C@@H]2Oc1nc(OCc2cccc(C#N)c2)c(CNC[C@@H](O)CC(=O)O)cc1Br
• InChI: InChI=1S/C47H48BrN3O9/c1-29-37(32-14-16-36(17-15-32)58-20-3-2-9-34(52)23-44(54)55)10-5-11-38(29)39-12-6-13-41-40(39)18-19-43(41)60-47-42(48)22-33(26-50-27-35(53)24-45(56)57)46(51-47)59-28-31-8-4-7-30(21-31)25-49/h4-8,10-17,21-22,34-35,43,50,52-53H,2-3,9,18-20,23-24,26-28H2,1H3,(H,54,55)(H,56,57)/t34-,35+,43+/m1/s1
• InChIKey: ZXDWUEKMKQNFNU-IEVKNAHESA-N
• XLogP: 8.31
• TPSA: 191.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.82
LogP ≤ 5	8.31
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 (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid?

The IUPAC name of (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid (CID 159429773) is (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid.

What is the SMILES notation for (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid?

The canonical SMILES for (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid is Cc1c(-c2ccc(OCCCC[C@@H](O)CC(=O)O)cc2)cccc1-c1cccc2c1CC[C@@H]2Oc1nc(OCc2cccc(C#N)c2)c(CNC[C@@H](O)CC(=O)O)cc1Br.

What is the InChIKey of (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid?

The InChIKey is ZXDWUEKMKQNFNU-IEVKNAHESA-N. The full InChI is InChI=1S/C47H48BrN3O9/c1-29-37(32-14-16-36(17-15-32)58-20-3-2-9-34(52)23-44(54)55)10-5-11-38(29)39-12-6-13-41-40(39)18-19-43(41)60-47-42(48)22-33(26-50-27-35(53)24-45(56)57)46(51-47)59-28-31-8-4-7-30(21-31)25-49/h4-8,10-17,21-22,34-35,43,50,52-53H,2-3,9,18-20,23-24,26-28H2,1H3,(H,54,55)(H,56,57)/t34-,35+,43+/m1/s1.

What are the key properties of (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid?

(3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid has a molecular weight of 878.82 g/mol, XLogP of 8.31, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[4-[3-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid is sourced from PubChem (CID 159429773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).