5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane

C152H138Cl10N12O21 — CID 160616636

About 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane

5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane (PubChem CID 160616636) has the molecular formula C152H138Cl10N12O21 and a molecular weight of 2823.37 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane
• PubChem CID: 160616636
• Molecular Formula: C152H138Cl10N12O21
• Molecular Weight: 2823.37 g/mol
• Exact Mass: 2816.70
• IUPAC Name: 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane
• SMILES: C.C=C1CCN(C(=O)c2cc(Cl)c(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCC(=O)CC6)cc5Cl)c4Cl)c3Cl)cc2OCc2cncc(C#N)c2)CC1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C)c6)c(Cl)cc5Cl)c4C)c3C)c(Cl)cc2CC[C@@](C)(CO)C(=O)O)c1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C)c6)c(Cl)cc5Cl)c4C)c3C)c(Cl)cc2CC[C@H](C(=O)O)[C@@H](C)[C@H](C)O)c1
• InChI: InChI=1S/C53H42Cl4N6O7.C50H48Cl3N3O7.C48H44Cl3N3O7.CH4/c1-32-8-12-62(13-9-32)52(65)42-18-44(54)48(20-46(42)67-28-35-16-33(22-58)24-60-26-35)69-30-37-4-2-6-40(50(37)56)41-7-3-5-38(51(41)57)31-70-49-21-47(68-29-36-17-34(23-59)25-61-27-36)43(19-45(49)55)53(66)63-14-10-39(64)11-15-63;1-29-15-34(22-55-21-29)25-61-48-20-49(45(53)18-44(48)52)63-28-38-10-8-12-41(32(38)4)40-11-7-9-37(31(40)3)27-62-47-19-46(60-26-35-16-39(54-6)24-56-23-35)36(17-43(47)51)13-14-42(50(58)59)30(2)33(5)57;1-29-14-32(21-53-20-29)24-59-45-19-46(42(51)17-41(45)50)61-27-36-9-7-11-39(31(36)3)38-10-6-8-35(30(38)2)26-60-44-18-43(58-25-33-15-37(52-5)23-54-22-33)34(16-40(44)49)12-13-48(4,28-55)47(56)57;/h2-7,16-21,24-27H,1,8-15,28-31H2;7-12,15-24,30,33,42,57H,13-14,25-28H2,1-5H3,(H,58,59);6-11,14-23,55H,12-13,24-28H2,1-4H3,(H,56,57);1H4/t;30-,33-,42-;48-;/m.00./s1
• InChIKey: RGEGJAJHOSJPNF-CRFCORDISA-N
• XLogP: 36.51
• TPSA: 417.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 52
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2823.37
LogP ≤ 5	36.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane?

The IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane (CID 160616636) is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane.

What is the SMILES notation for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane?

The canonical SMILES for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane is C.C=C1CCN(C(=O)c2cc(Cl)c(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCC(=O)CC6)cc5Cl)c4Cl)c3Cl)cc2OCc2cncc(C#N)c2)CC1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C)c6)c(Cl)cc5Cl)c4C)c3C)c(Cl)cc2CC[C@@](C)(CO)C(=O)O)c1.[C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C)c6)c(Cl)cc5Cl)c4C)c3C)c(Cl)cc2CC[C@H](C(=O)O)[C@@H](C)[C@H](C)O)c1.

What is the InChIKey of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane?

The InChIKey is RGEGJAJHOSJPNF-CRFCORDISA-N. The full InChI is InChI=1S/C53H42Cl4N6O7.C50H48Cl3N3O7.C48H44Cl3N3O7.CH4/c1-32-8-12-62(13-9-32)52(65)42-18-44(54)48(20-46(42)67-28-35-16-33(22-58)24-60-26-35)69-30-37-4-2-6-40(50(37)56)41-7-3-5-38(51(41)57)31-70-49-21-47(68-29-36-17-34(23-59)25-61-27-36)43(19-45(49)55)53(66)63-14-10-39(64)11-15-63;1-29-15-34(22-55-21-29)25-61-48-20-49(45(53)18-44(48)52)63-28-38-10-8-12-41(32(38)4)40-11-7-9-37(31(40)3)27-62-47-19-46(60-26-35-16-39(54-6)24-56-23-35)36(17-43(47)51)13-14-42(50(58)59)30(2)33(5)57;1-29-14-32(21-53-20-29)24-59-45-19-46(42(51)17-41(45)50)61-27-36-9-7-11-39(31(36)3)38-10-6-8-35(30(38)2)26-60-44-18-43(58-25-33-15-37(52-5)23-54-22-33)34(16-40(44)49)12-13-48(4,28-55)47(56)57;/h2-7,16-21,24-27H,1,8-15,28-31H2;7-12,15-24,30,33,42,57H,13-14,25-28H2,1-5H3,(H,58,59);6-11,14-23,55H,12-13,24-28H2,1-4H3,(H,56,57);1H4/t;30-,33-,42-;48-;/m.00./s1.

What are the key properties of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane?

5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane has a molecular weight of 2823.37 g/mol, XLogP of 36.51, 52 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylidenepiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile;(2S,3R,4S)-2-[2-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxy-3-methylpentanoic acid;(2S)-4-[5-chloro-4-[[3-[3-[[2,4-dichloro-5-[(5-methyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid;methane is sourced from PubChem (CID 160616636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).