(3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid

C47H47Br2N5O10 — CID 158245241

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

(3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid (PubChem CID 158245241) has the molecular formula C47H47Br2N5O10 and a molecular weight of 1001.73 g/mol. Its IUPAC name is (3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid
• PubChem CID: 158245241
• Molecular Formula: C47H47Br2N5O10
• Molecular Weight: 1001.73 g/mol
• Exact Mass: 999.17
• IUPAC Name: (3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OCc5cncc(C#N)c5)c(CNC[C@@H](O)CC(=O)O)cc4Br)cccc32)c(Br)cc1CCC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C47H47Br2N5O10/c1-61-44-28(5-2-6-30(55)18-42(57)58)16-38(48)46(53-44)63-40-13-11-34-32(7-3-9-36(34)40)33-8-4-10-37-35(33)12-14-41(37)64-47-39(49)17-29(23-52-24-31(56)19-43(59)60)45(54-47)62-25-27-15-26(20-50)21-51-22-27/h3-4,7-10,15-17,21-22,30-31,40-41,52,55-56H,2,5-6,11-14,18-19,23-25H2,1H3,(H,57,58)(H,59,60)/t30-,31+,40+,41+/m1/s1
• InChIKey: MOGYSIJCBLLGEK-AGHQSVSASA-N
• XLogP: 7.74
• TPSA: 226.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.73
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid?

The IUPAC name of (3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid (CID 158245241) is (3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid.

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

The canonical SMILES for (3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid is COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OCc5cncc(C#N)c5)c(CNC[C@@H](O)CC(=O)O)cc4Br)cccc32)c(Br)cc1CCC[C@@H](O)CC(=O)O.

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

The InChIKey is MOGYSIJCBLLGEK-AGHQSVSASA-N. The full InChI is InChI=1S/C47H47Br2N5O10/c1-61-44-28(5-2-6-30(55)18-42(57)58)16-38(48)46(53-44)63-40-13-11-34-32(7-3-9-36(34)40)33-8-4-10-37-35(33)12-14-41(37)64-47-39(49)17-29(23-52-24-31(56)19-43(59)60)45(54-47)62-25-27-15-26(20-50)21-51-22-27/h3-4,7-10,15-17,21-22,30-31,40-41,52,55-56H,2,5-6,11-14,18-19,23-25H2,1H3,(H,57,58)(H,59,60)/t30-,31+,40+,41+/m1/s1.

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

(3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid has a molecular weight of 1001.73 g/mol, XLogP of 7.74, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 158245241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).