(3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid

C54H51ClN6O10 — CID 159525535

About (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid

(3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid (PubChem CID 159525535) has the molecular formula C54H51ClN6O10 and a molecular weight of 979.49 g/mol. Its IUPAC name is (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
• PubChem CID: 159525535
• Molecular Formula: C54H51ClN6O10
• Molecular Weight: 979.49 g/mol
• Exact Mass: 978.34
• IUPAC Name: (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc2c1CCN2C(=O)c1ccc(CNC[C@@H](O)CC(=O)O)c(OCc2cncc(C#N)c2)c1
• InChI: InChI=1S/C54H51ClN6O10/c1-33-41(32-71-51-21-50(70-31-37-16-35(23-57)25-59-27-37)38(17-47(51)55)5-2-7-42(62)19-52(64)65)6-3-8-44(33)45-9-4-10-48-46(45)13-14-61(48)54(68)39-11-12-40(28-60-29-43(63)20-53(66)67)49(18-39)69-30-36-15-34(22-56)24-58-26-36/h3-4,6,8-12,15-18,21,24-27,42-43,60,62-63H,2,5,7,13-14,19-20,28-32H2,1H3,(H,64,65)(H,66,67)/t42-,43+/m1/s1
• InChIKey: MCIIAEYLRVDHNK-QAZBPYKKSA-N
• XLogP: 7.87
• TPSA: 248.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.49
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

The IUPAC name of (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid (CID 159525535) is (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid.

What is the SMILES notation for (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

The canonical SMILES for (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc2c1CCN2C(=O)c1ccc(CNC[C@@H](O)CC(=O)O)c(OCc2cncc(C#N)c2)c1.

What is the InChIKey of (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

The InChIKey is MCIIAEYLRVDHNK-QAZBPYKKSA-N. The full InChI is InChI=1S/C54H51ClN6O10/c1-33-41(32-71-51-21-50(70-31-37-16-35(23-57)25-59-27-37)38(17-47(51)55)5-2-7-42(62)19-52(64)65)6-3-8-44(33)45-9-4-10-48-46(45)13-14-61(48)54(68)39-11-12-40(28-60-29-43(63)20-53(66)67)49(18-39)69-30-36-15-34(22-56)24-58-26-36/h3-4,6,8-12,15-18,21,24-27,42-43,60,62-63H,2,5,7,13-14,19-20,28-32H2,1H3,(H,64,65)(H,66,67)/t42-,43+/m1/s1.

What are the key properties of (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid?

(3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid has a molecular weight of 979.49 g/mol, XLogP of 7.87, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[4-[[3-[1-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-[(5-cyano-3-pyridinyl)methoxy]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 159525535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).