2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C41H41ClN4O6 — CID 166802938

About 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 166802938) has the molecular formula C41H41ClN4O6 and a molecular weight of 721.25 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 166802938
• Molecular Formula: C41H41ClN4O6
• Molecular Weight: 721.25 g/mol
• Exact Mass: 720.27
• IUPAC Name: 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1ccc(-c2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(C)(CO)C(=O)O)cc4Cl)c3C)c2C)cc1CN
• InChI: InChI=1S/C41H41ClN4O6/c1-25-30(7-5-9-34(25)35-10-6-8-33(26(35)2)29-11-12-37(50-4)31(14-29)18-44)23-52-39-16-38(51-22-28-13-27(17-43)19-45-20-28)32(15-36(39)42)21-46-41(3,24-47)40(48)49/h5-16,19-20,46-47H,18,21-24,44H2,1-4H3,(H,48,49)
• InChIKey: NMKFYJDNFKGHQO-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 159.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.25
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 166802938) is 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is COc1ccc(-c2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(C)(CO)C(=O)O)cc4Cl)c3C)c2C)cc1CN.

What is the InChIKey of 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is NMKFYJDNFKGHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN4O6/c1-25-30(7-5-9-34(25)35-10-6-8-33(26(35)2)29-11-12-37(50-4)31(14-29)18-44)23-52-39-16-38(51-22-28-13-27(17-43)19-45-20-28)32(15-36(39)42)21-46-41(3,24-47)40(48)49/h5-16,19-20,46-47H,18,21-24,44H2,1-4H3,(H,48,49).

What are the key properties of 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 721.25 g/mol, XLogP of 7.11, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 166802938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).