(3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid

C53H49Br2F2N5O10 — CID 160619069

About (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid

(3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid (PubChem CID 160619069) has the molecular formula C53H49Br2F2N5O10 and a molecular weight of 1113.80 g/mol. Its IUPAC name is (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid
• PubChem CID: 160619069
• Molecular Formula: C53H49Br2F2N5O10
• Molecular Weight: 1113.80 g/mol
• Exact Mass: 1111.18
• IUPAC Name: (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid
• SMILES: Cc1c(COc2nc(OCc3ccc(F)c(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCc3ccc(F)c(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C
• InChI: InChI=1S/C53H49Br2F2N5O10/c1-30-35(28-71-52-44(54)18-34(6-3-9-40(63)20-48(65)66)50(61-52)69-26-32-12-14-46(56)37(16-32)22-58)7-4-10-42(30)43-11-5-8-36(31(43)2)29-72-53-45(55)19-39(24-60-25-41(64)21-49(67)68)51(62-53)70-27-33-13-15-47(57)38(17-33)23-59/h4-5,7-8,10-19,40-41,60,63-64H,3,6,9,20-21,24-29H2,1-2H3,(H,65,66)(H,67,68)/t40-,41+/m1/s1
• InChIKey: RGLVXBGQUMMGLV-ZFESHMOZSA-N
• XLogP: 9.71
• TPSA: 237.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.80
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid?

The IUPAC name of (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid (CID 160619069) is (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid.

What is the SMILES notation for (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid?

The canonical SMILES for (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid is Cc1c(COc2nc(OCc3ccc(F)c(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Br)cccc1-c1cccc(COc2nc(OCc3ccc(F)c(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Br)c1C.

What is the InChIKey of (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid?

The InChIKey is RGLVXBGQUMMGLV-ZFESHMOZSA-N. The full InChI is InChI=1S/C53H49Br2F2N5O10/c1-30-35(28-71-52-44(54)18-34(6-3-9-40(63)20-48(65)66)50(61-52)69-26-32-12-14-46(56)37(16-32)22-58)7-4-10-42(30)43-11-5-8-36(31(43)2)29-72-53-45(55)19-39(24-60-25-41(64)21-49(67)68)51(62-53)70-27-33-13-15-47(57)38(17-33)23-59/h4-5,7-8,10-19,40-41,60,63-64H,3,6,9,20-21,24-29H2,1-2H3,(H,65,66)(H,67,68)/t40-,41+/m1/s1.

What are the key properties of (3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid?

(3R)-6-[5-bromo-6-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid has a molecular weight of 1113.80 g/mol, XLogP of 9.71, 25 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-[[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 160619069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).