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

C40H44Br2N4O10 — CID 175753102

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

4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 175753102) has the molecular formula C40H44Br2N4O10 and a molecular weight of 900.62 g/mol. Its IUPAC name is 4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 175753102
• Molecular Formula: C40H44Br2N4O10
• Molecular Weight: 900.62 g/mol
• Exact Mass: 898.14
• IUPAC Name: 4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CNC[C@H](O)CC(=O)O)cc4Br)cccc32)c(Br)cc1CNCC(O)CC(=O)O
• InChI: InChI=1S/C40H44Br2N4O10/c1-53-37-21(17-43-19-23(47)15-35(49)50)13-31(41)39(45-37)55-33-11-9-27-25(5-3-7-29(27)33)26-6-4-8-30-28(26)10-12-34(30)56-40-32(42)14-22(38(46-40)54-2)18-44-20-24(48)16-36(51)52/h3-8,13-14,23-24,33-34,43-44,47-48H,9-12,15-20H2,1-2H3,(H,49,50)(H,51,52)/t23-,24?,33+,34+/m1/s1
• InChIKey: CXYOEZOEAFTAEY-WBVVQPEQSA-N
• XLogP: 5.67
• TPSA: 201.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	900.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 175753102) is 4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(CNC[C@H](O)CC(=O)O)cc4Br)cccc32)c(Br)cc1CNCC(O)CC(=O)O.

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

The InChIKey is CXYOEZOEAFTAEY-WBVVQPEQSA-N. The full InChI is InChI=1S/C40H44Br2N4O10/c1-53-37-21(17-43-19-23(47)15-35(49)50)13-31(41)39(45-37)55-33-11-9-27-25(5-3-7-29(27)33)26-6-4-8-30-28(26)10-12-34(30)56-40-32(42)14-22(38(46-40)54-2)18-44-20-24(48)16-36(51)52/h3-8,13-14,23-24,33-34,43-44,47-48H,9-12,15-20H2,1-2H3,(H,49,50)(H,51,52)/t23-,24?,33+,34+/m1/s1.

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

4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 900.62 g/mol, XLogP of 5.67, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[[[(2R)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175753102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).