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

C41H45ClN4O6 — CID 167160169

About 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methylamino)-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-(methylamino)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 167160169) has the molecular formula C41H45ClN4O6 and a molecular weight of 725.29 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methylamino)-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-(methylamino)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 167160169
• Molecular Formula: C41H45ClN4O6
• Molecular Weight: 725.29 g/mol
• Exact Mass: 724.30
• IUPAC Name: 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methylamino)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CNc1cncc(COc2cc(OCc3cccc(-c4cccc(-c5ccc(OC)c(CN)c5)c4C)c3C)c(Cl)cc2CNC(C)(CO)C(=O)O)c1
• InChI: InChI=1S/C41H45ClN4O6/c1-25-29(8-6-10-34(25)35-11-7-9-33(26(35)2)28-12-13-37(50-5)30(15-28)18-43)23-52-39-17-38(51-22-27-14-32(44-4)21-45-19-27)31(16-36(39)42)20-46-41(3,24-47)40(48)49/h6-17,19,21,44,46-47H,18,20,22-24,43H2,1-5H3,(H,48,49)
• InChIKey: HIOVTMDBWVWMGC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 148.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.29
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	5
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-(methylamino)-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-(methylamino)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 167160169) is 2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methylamino)-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-(methylamino)-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-(methylamino)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CNc1cncc(COc2cc(OCc3cccc(-c4cccc(-c5ccc(OC)c(CN)c5)c4C)c3C)c(Cl)cc2CNC(C)(CO)C(=O)O)c1.

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

The InChIKey is HIOVTMDBWVWMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClN4O6/c1-25-29(8-6-10-34(25)35-11-7-9-33(26(35)2)28-12-13-37(50-5)30(15-28)18-43)23-52-39-17-38(51-22-27-14-32(44-4)21-45-19-27)31(16-36(39)42)20-46-41(3,24-47)40(48)49/h6-17,19,21,44,46-47H,18,20,22-24,43H2,1-5H3,(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-(methylamino)-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-(methylamino)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 725.29 g/mol, XLogP of 7.28, 16 rotatable bonds, 5 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-(methylamino)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 167160169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).