(Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid

C53H50Cl2N6O8 — CID 134299149

About (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid

(Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid (PubChem CID 134299149) has the molecular formula C53H50Cl2N6O8 and a molecular weight of 969.92 g/mol. Its IUPAC name is (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid
• PubChem CID: 134299149
• Molecular Formula: C53H50Cl2N6O8
• Molecular Weight: 969.92 g/mol
• Exact Mass: 968.31
• IUPAC Name: (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNC/C=C\C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNC/C=C\C(=O)O)c1
• InChI: InChI=1S/C53H50Cl2N6O8/c1-34-40(32-68-50-20-48(66-30-38-16-36(22-56)24-60-26-38)42(18-46(50)54)28-58-14-6-12-52(62)63)8-4-10-44(34)45-11-5-9-41(35(45)2)33-69-51-21-49(67-31-39-17-37(23-57-3)25-61-27-39)43(19-47(51)55)29-59-15-7-13-53(64)65/h4-13,16-21,23-27,58-59H,14-15,28-33H2,1-3H3,(H,62,63)(H,64,65)/b12-6-,13-7-,57-23+
• InChIKey: YJPMWLXVPLXLIO-CFMJCNIGSA-N
• XLogP: 9.76
• TPSA: 197.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.92
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid?

The IUPAC name of (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid (CID 134299149) is (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid.

What is the SMILES notation for (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid?

The canonical SMILES for (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNC/C=C\C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNC/C=C\C(=O)O)c1.

What is the InChIKey of (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid?

The InChIKey is YJPMWLXVPLXLIO-CFMJCNIGSA-N. The full InChI is InChI=1S/C53H50Cl2N6O8/c1-34-40(32-68-50-20-48(66-30-38-16-36(22-56)24-60-26-38)42(18-46(50)54)28-58-14-6-12-52(62)63)8-4-10-44(34)45-11-5-9-41(35(45)2)33-69-51-21-49(67-31-39-17-37(23-57-3)25-61-27-39)43(19-47(51)55)29-59-15-7-13-53(64)65/h4-13,16-21,23-27,58-59H,14-15,28-33H2,1-3H3,(H,62,63)(H,64,65)/b12-6-,13-7-,57-23+.

What are the key properties of (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid?

(Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid has a molecular weight of 969.92 g/mol, XLogP of 9.76, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[4-[[3-[3-[[4-[[[(Z)-3-carboxyprop-2-enyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]but-2-enoic acid is sourced from PubChem (CID 134299149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).