3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid

C53H54Cl2N6O8 — CID 134299153

About 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid

3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid (PubChem CID 134299153) has the molecular formula C53H54Cl2N6O8 and a molecular weight of 973.95 g/mol. Its IUPAC name is 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid
• PubChem CID: 134299153
• Molecular Formula: C53H54Cl2N6O8
• Molecular Weight: 973.95 g/mol
• Exact Mass: 972.34
• IUPAC Name: 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNC(C)CC(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNC(C)CC(=O)O)c1
• InChI: InChI=1S/C53H54Cl2N6O8/c1-32(12-52(62)63)60-26-42-16-46(54)50(18-48(42)66-28-38-14-36(20-56)22-58-24-38)68-30-40-8-6-10-44(34(40)3)45-11-7-9-41(35(45)4)31-69-51-19-49(67-29-39-15-37(21-57-5)23-59-25-39)43(17-47(51)55)27-61-33(2)13-53(64)65/h6-11,14-19,21-25,32-33,60-61H,12-13,26-31H2,1-5H3,(H,62,63)(H,64,65)/b57-21+
• InChIKey: MVVBCDCZRCAIPY-LINWGXAXSA-N
• XLogP: 10.21
• 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	973.95
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	4
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 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid?

The IUPAC name of 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid (CID 134299153) is 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid.

What is the SMILES notation for 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid?

The canonical SMILES for 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNC(C)CC(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CNC(C)CC(=O)O)c1.

What is the InChIKey of 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid?

The InChIKey is MVVBCDCZRCAIPY-LINWGXAXSA-N. The full InChI is InChI=1S/C53H54Cl2N6O8/c1-32(12-52(62)63)60-26-42-16-46(54)50(18-48(42)66-28-38-14-36(20-56)22-58-24-38)68-30-40-8-6-10-44(34(40)3)45-11-7-9-41(35(45)4)31-69-51-19-49(67-29-39-15-37(21-57-5)23-59-25-39)43(17-47(51)55)27-61-33(2)13-53(64)65/h6-11,14-19,21-25,32-33,60-61H,12-13,26-31H2,1-5H3,(H,62,63)(H,64,65)/b57-21+.

What are the key properties of 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid?

3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid has a molecular weight of 973.95 g/mol, XLogP of 10.21, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[3-[3-[[4-[(1-carboxypropan-2-ylamino)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]butanoic acid is sourced from PubChem (CID 134299153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).