methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate

C46H54ClN3O10S — CID 129037065

About methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate

methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate (PubChem CID 129037065) has the molecular formula C46H54ClN3O10S and a molecular weight of 876.47 g/mol. Its IUPAC name is methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate
• PubChem CID: 129037065
• Molecular Formula: C46H54ClN3O10S
• Molecular Weight: 876.47 g/mol
• Exact Mass: 875.32
• IUPAC Name: methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCCN1Cc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OC(CCN3CCC(O)(CC(C)=O)C3)CO4)c2C)cc1OCc1cncc(S(C)(=O)=O)c1
• InChI: InChI=1S/C46H54ClN3O10S/c1-30(51)22-46(53)14-17-49(29-46)16-13-36-28-59-41-12-11-33(20-44(41)60-36)38-9-7-8-34(31(38)2)27-58-43-21-42(57-26-32-18-37(24-48-23-32)61(4,54)55)35(19-39(43)47)25-50-15-6-5-10-40(50)45(52)56-3/h7-9,11-12,18-21,23-24,36,40,53H,5-6,10,13-17,22,25-29H2,1-4H3/t36?,40-,46?/m0/s1
• InChIKey: PRZCTQRIWIAWAO-WLEYNCOJSA-N
• XLogP: 6.75
• TPSA: 154.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.47
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate (CID 129037065) is methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1Cc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OC(CCN3CCC(O)(CC(C)=O)C3)CO4)c2C)cc1OCc1cncc(S(C)(=O)=O)c1.

What is the InChIKey of methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate?

The InChIKey is PRZCTQRIWIAWAO-WLEYNCOJSA-N. The full InChI is InChI=1S/C46H54ClN3O10S/c1-30(51)22-46(53)14-17-49(29-46)16-13-36-28-59-41-12-11-33(20-44(41)60-36)38-9-7-8-34(31(38)2)27-58-43-21-42(57-26-32-18-37(24-48-23-32)61(4,54)55)35(19-39(43)47)25-50-15-6-5-10-40(50)45(52)56-3/h7-9,11-12,18-21,23-24,36,40,53H,5-6,10,13-17,22,25-29H2,1-4H3/t36?,40-,46?/m0/s1.

What are the key properties of methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate?

methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate has a molecular weight of 876.47 g/mol, XLogP of 6.75, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[5-chloro-4-[[3-[3-[2-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 129037065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).