2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid

C39H39N3O6 — CID 11006780

About 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid

2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid (PubChem CID 11006780) has the molecular formula C39H39N3O6 and a molecular weight of 645.76 g/mol. Its IUPAC name is 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 11006780
• Molecular Formula: C39H39N3O6
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.28
• IUPAC Name: 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1
• InChI: InChI=1S/C39H39N3O6/c1-25-20-21-42(24-27-14-18-31(48-4)19-15-27)37(45)35(25)41-36(44)33(22-26-12-16-30(17-13-26)39(2,3)38(46)47)40-34(43)23-29-10-7-9-28-8-5-6-11-32(28)29/h5-21,33H,22-24H2,1-4H3,(H,40,43)(H,41,44)(H,46,47)
• InChIKey: ROCLWJSLVGHWTI-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid (CID 11006780) is 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid is COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1.

What is the InChIKey of 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?

The InChIKey is ROCLWJSLVGHWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O6/c1-25-20-21-42(24-27-14-18-31(48-4)19-15-27)37(45)35(25)41-36(44)33(22-26-12-16-30(17-13-26)39(2,3)38(46)47)40-34(43)23-29-10-7-9-28-8-5-6-11-32(28)29/h5-21,33H,22-24H2,1-4H3,(H,40,43)(H,41,44)(H,46,47).

What are the key properties of 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?

2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid has a molecular weight of 645.76 g/mol, XLogP of 5.64, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 11006780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).