(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C44H51ClN4O7 — CID 129031370

About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129031370) has the molecular formula C44H51ClN4O7 and a molecular weight of 783.37 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129031370
• Molecular Formula: C44H51ClN4O7
• Molecular Weight: 783.37 g/mol
• Exact Mass: 782.34
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OC[C@@]2(CC(O)CO)CCCNC2)c1C
• InChI: InChI=1S/C44H51ClN4O7/c1-29-33(8-5-9-36(29)37-10-6-12-40(30(37)2)56-28-44(19-35(51)24-50)13-7-14-47-27-44)26-55-42-18-41(54-25-32-16-31(20-46)21-48-22-32)34(17-38(42)45)23-49-15-4-3-11-39(49)43(52)53/h5-6,8-10,12,16-18,21-22,35,39,47,50-51H,3-4,7,11,13-15,19,23-28H2,1-2H3,(H,52,53)/t35?,39-,44+/m0/s1
• InChIKey: RXLNYYXXOUAJBT-LUMQRDTKSA-N
• XLogP: 6.98
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.37
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129031370) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OC[C@@]2(CC(O)CO)CCCNC2)c1C.

What is the InChIKey of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is RXLNYYXXOUAJBT-LUMQRDTKSA-N. The full InChI is InChI=1S/C44H51ClN4O7/c1-29-33(8-5-9-36(29)37-10-6-12-40(30(37)2)56-28-44(19-35(51)24-50)13-7-14-47-27-44)26-55-42-18-41(54-25-32-16-31(20-46)21-48-22-32)34(17-38(42)45)23-49-15-4-3-11-39(49)43(52)53/h5-6,8-10,12,16-18,21-22,35,39,47,50-51H,3-4,7,11,13-15,19,23-28H2,1-2H3,(H,52,53)/t35?,39-,44+/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 783.37 g/mol, XLogP of 6.98, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[[(3R)-3-(2,3-dihydroxypropyl)piperidin-3-yl]methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129031370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).