2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid

C40H41N3O6 — CID 59963894

About 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid

2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid (PubChem CID 59963894) has the molecular formula C40H41N3O6 and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 59963894
• Molecular Formula: C40H41N3O6
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.30
• IUPAC Name: 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1ccc(Cn2cc(C)c(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1
• InChI: InChI=1S/C40H41N3O6/c1-25-23-43(24-28-13-18-33(49-5)19-14-28)38(46)36(26(25)2)42-37(45)34(21-27-11-16-32(17-12-27)40(3,4)39(47)48)41-35(44)22-29-10-15-30-8-6-7-9-31(30)20-29/h6-20,23,34H,21-22,24H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/t34-/m1/s1
• InChIKey: DNJHWGVVHDNOFD-UUWRZZSWSA-N
• XLogP: 5.95
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid (CID 59963894) is 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid is COc1ccc(Cn2cc(C)c(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1.

What is the InChIKey of 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?

The InChIKey is DNJHWGVVHDNOFD-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H41N3O6/c1-25-23-43(24-28-13-18-33(49-5)19-14-28)38(46)36(26(25)2)42-37(45)34(21-27-11-16-32(17-12-27)40(3,4)39(47)48)41-35(44)22-29-10-15-30-8-6-7-9-31(30)20-29/h6-20,23,34H,21-22,24H2,1-5H3,(H,41,44)(H,42,45)(H,47,48)/t34-/m1/s1.

What are the key properties of 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?

2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid has a molecular weight of 659.78 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 59963894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).