(2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid

C135H164Cl3N9O30S3 — CID 159580787

About (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid

(2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid (PubChem CID 159580787) has the molecular formula C135H164Cl3N9O30S3 and a molecular weight of 2595.39 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid
• PubChem CID: 159580787
• Molecular Formula: C135H164Cl3N9O30S3
• Molecular Weight: 2595.39 g/mol
• Exact Mass: 2591.98
• IUPAC Name: (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid
• SMILES: CC(=O)CC1(O)CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(S(C)(=O)=O)c5)c(C=O)cc4Cl)c3C)c2C)C1.CC(=O)CC1(O)CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(S(C)(=O)=O)c5)c(CN5CCCC[C@H]5C(=O)O)cc4Cl)c3C)c2C)C1.CO.Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(CC(=O)O)C2)c1C.O=C(O)[C@@H]1CCCCN1
• InChI: InChI=1S/C45H54ClN3O9S.C44H52ClN3O10S.C39H43ClN2O8S.C6H11NO2.CH4O/c1-30(50)23-45(53)15-18-48(29-45)16-9-19-56-41-14-8-12-38(32(41)3)37-11-7-10-34(31(37)2)28-58-43-22-42(57-27-33-20-36(25-47-24-33)59(4,54)55)35(21-39(43)46)26-49-17-6-5-13-40(49)44(51)52;1-29-32(9-6-10-35(29)36-11-7-13-39(30(36)2)56-18-8-15-47-17-14-44(53,28-47)22-42(49)50)27-58-41-21-40(57-26-31-19-34(24-46-23-31)59(3,54)55)33(20-37(41)45)25-48-16-5-4-12-38(48)43(51)52;1-26(44)19-39(45)12-14-42(25-39)13-7-15-48-36-11-6-10-34(28(36)3)33-9-5-8-30(27(33)2)24-50-38-18-37(31(22-43)17-35(38)40)49-23-29-16-32(21-41-20-29)51(4,46)47;8-6(9)5-3-1-2-4-7-5;1-2/h7-8,10-12,14,20-22,24-25,40,53H,5-6,9,13,15-19,23,26-29H2,1-4H3,(H,51,52);6-7,9-11,13,19-21,23-24,38,53H,4-5,8,12,14-18,22,25-28H2,1-3H3,(H,49,50)(H,51,52);5-6,8-11,16-18,20-22,45H,7,12-15,19,23-25H2,1-4H3;5,7H,1-4H2,(H,8,9);2H,1H3/t40-,45?;38-,44?;;5-;/m00.0./s1
• InChIKey: MIZISTGXDQMQIZ-LNXBMHGUSA-N
• XLogP: 20.30
• TPSA: 533.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 53
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2595.39
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid (CID 159580787) is (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid is CC(=O)CC1(O)CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(S(C)(=O)=O)c5)c(C=O)cc4Cl)c3C)c2C)C1.CC(=O)CC1(O)CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(S(C)(=O)=O)c5)c(CN5CCCC[C@H]5C(=O)O)cc4Cl)c3C)c2C)C1.CO.Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(CC(=O)O)C2)c1C.O=C(O)[C@@H]1CCCCN1.

What is the InChIKey of (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid?

The InChIKey is MIZISTGXDQMQIZ-LNXBMHGUSA-N. The full InChI is InChI=1S/C45H54ClN3O9S.C44H52ClN3O10S.C39H43ClN2O8S.C6H11NO2.CH4O/c1-30(50)23-45(53)15-18-48(29-45)16-9-19-56-41-14-8-12-38(32(41)3)37-11-7-10-34(31(37)2)28-58-43-22-42(57-27-33-20-36(25-47-24-33)59(4,54)55)35(21-39(43)46)26-49-17-6-5-13-40(49)44(51)52;1-29-32(9-6-10-35(29)36-11-7-13-39(30(36)2)56-18-8-15-47-17-14-44(53,28-47)22-42(49)50)27-58-41-21-40(57-26-31-19-34(24-46-23-31)59(3,54)55)33(20-37(41)45)25-48-16-5-4-12-38(48)43(51)52;1-26(44)19-39(45)12-14-42(25-39)13-7-15-48-36-11-6-10-34(28(36)3)33-9-5-8-30(27(33)2)24-50-38-18-37(31(22-43)17-35(38)40)49-23-29-16-32(21-41-20-29)51(4,46)47;8-6(9)5-3-1-2-4-7-5;1-2/h7-8,10-12,14,20-22,24-25,40,53H,5-6,9,13,15-19,23,26-29H2,1-4H3,(H,51,52);6-7,9-11,13,19-21,23-24,38,53H,4-5,8,12,14-18,22,25-28H2,1-3H3,(H,49,50)(H,51,52);5-6,8-11,16-18,20-22,45H,7,12-15,19,23-25H2,1-4H3;5,7H,1-4H2,(H,8,9);2H,1H3/t40-,45?;38-,44?;;5-;/m00.0./s1.

What are the key properties of (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid?

(2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid has a molecular weight of 2595.39 g/mol, XLogP of 20.30, 53 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde;(2S)-1-[[5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid;methanol;(2S)-piperidine-2-carboxylic acid is sourced from PubChem (CID 159580787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).