(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid

C54H52Cl2N6O8 — CID 134298865

About (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 134298865) has the molecular formula C54H52Cl2N6O8 and a molecular weight of 983.95 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 134298865
• Molecular Formula: C54H52Cl2N6O8
• Molecular Weight: 983.95 g/mol
• Exact Mass: 982.32
• IUPAC Name: (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: [H]/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN6CCC[C@H]6C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CN2CCC[C@H]2C(=O)O)c1
• InChI: InChI=1S/C54H52Cl2N6O8/c1-33-39(31-69-51-19-49(67-29-37-15-35(21-57)23-59-25-37)41(17-45(51)55)27-61-13-5-11-47(61)53(63)64)7-3-9-43(33)44-10-4-8-40(34(44)2)32-70-52-20-50(68-30-38-16-36(22-58)24-60-26-38)42(18-46(52)56)28-62-14-6-12-48(62)54(65)66/h3-4,7-10,15-21,23-26,47-48,57H,5-6,11-14,27-32H2,1-2H3,(H,63,64)(H,65,66)/b57-21+/t47-,48-/m0/s1
• InChIKey: UZPQHJYNPPPKID-VYPASYIDSA-N
• XLogP: 10.35
• TPSA: 191.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.95
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 134298865) is (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid is [H]/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN6CCC[C@H]6C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CN2CCC[C@H]2C(=O)O)c1.

What is the InChIKey of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UZPQHJYNPPPKID-VYPASYIDSA-N. The full InChI is InChI=1S/C54H52Cl2N6O8/c1-33-39(31-69-51-19-49(67-29-37-15-35(21-57)23-59-25-37)41(17-45(51)55)27-61-13-5-11-47(61)53(63)64)7-3-9-43(33)44-10-4-8-40(34(44)2)32-70-52-20-50(68-30-38-16-36(22-58)24-60-26-38)42(18-46(52)56)28-62-14-6-12-48(62)54(65)66/h3-4,7-10,15-21,23-26,47-48,57H,5-6,11-14,27-32H2,1-2H3,(H,63,64)(H,65,66)/b57-21+/t47-,48-/m0/s1.

What are the key properties of (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 983.95 g/mol, XLogP of 10.35, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134298865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).