4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid

C39H42ClN3O6 — CID 147620285

About 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid

4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid (PubChem CID 147620285) has the molecular formula C39H42ClN3O6 and a molecular weight of 684.23 g/mol. Its IUPAC name is 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid
• PubChem CID: 147620285
• Molecular Formula: C39H42ClN3O6
• Molecular Weight: 684.23 g/mol
• Exact Mass: 683.28
• IUPAC Name: 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CCCC(=O)O)cc3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1
• InChI: InChI=1S/C39H42ClN3O6/c1-23-19-25(7-4-12-35(45)46)38(47-2)43-37(23)49-34-18-16-29-28(8-5-9-30(29)34)31-10-6-11-32(36(31)40)33-17-14-26(39(42-33)48-3)22-41-21-24-13-15-27(44)20-24/h5-6,8-11,14,17,19,24,34,41H,4,7,12-13,15-16,18,20-22H2,1-3H3,(H,45,46)/t24-,34+/m1/s1
• InChIKey: GDSUWNJHZSHXDR-ZWVRTZEQSA-N
• XLogP: 7.72
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.23
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid?

The IUPAC name of 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid (CID 147620285) is 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid.

What is the SMILES notation for 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid?

The canonical SMILES for 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CCCC(=O)O)cc3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1.

What is the InChIKey of 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid?

The InChIKey is GDSUWNJHZSHXDR-ZWVRTZEQSA-N. The full InChI is InChI=1S/C39H42ClN3O6/c1-23-19-25(7-4-12-35(45)46)38(47-2)43-37(23)49-34-18-16-29-28(8-5-9-30(29)34)31-10-6-11-32(36(31)40)33-17-14-26(39(42-33)48-3)22-41-21-24-13-15-27(44)20-24/h5-6,8-11,14,17,19,24,34,41H,4,7,12-13,15-16,18,20-22H2,1-3H3,(H,45,46)/t24-,34+/m1/s1.

What are the key properties of 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid?

4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid has a molecular weight of 684.23 g/mol, XLogP of 7.72, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]butanoic acid is sourced from PubChem (CID 147620285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).