methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate

C38H36N4O7 — CID 59963891

About methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate

methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate (PubChem CID 59963891) has the molecular formula C38H36N4O7 and a molecular weight of 660.73 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate
• PubChem CID: 59963891
• Molecular Formula: C38H36N4O7
• Molecular Weight: 660.73 g/mol
• Exact Mass: 660.26
• IUPAC Name: methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate
• SMILES: COC(=O)C(=O)Nc1ccc(C[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)Nc2c(C)ccn(Cc3ccc(OC)cc3)c2=O)cc1
• InChI: InChI=1S/C38H36N4O7/c1-24-19-20-42(23-26-13-17-30(48-2)18-14-26)37(46)34(24)41-35(44)32(21-25-11-15-29(16-12-25)39-36(45)38(47)49-3)40-33(43)22-28-9-6-8-27-7-4-5-10-31(27)28/h4-20,32H,21-23H2,1-3H3,(H,39,45)(H,40,43)(H,41,44)/t32-/m0/s1
• InChIKey: RGAATKLAAFEVAW-YTTGMZPUSA-N
• XLogP: 4.39
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.73
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate (CID 59963891) is methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate.

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

The canonical SMILES for methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(C[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)Nc2c(C)ccn(Cc3ccc(OC)cc3)c2=O)cc1.

What is the InChIKey of methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate?

The InChIKey is RGAATKLAAFEVAW-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H36N4O7/c1-24-19-20-42(23-26-13-17-30(48-2)18-14-26)37(46)34(24)41-35(44)32(21-25-11-15-29(16-12-25)39-36(45)38(47)49-3)40-33(43)22-28-9-6-8-27-7-4-5-10-31(27)28/h4-20,32H,21-23H2,1-3H3,(H,39,45)(H,40,43)(H,41,44)/t32-/m0/s1.

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

methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate has a molecular weight of 660.73 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]anilino]-2-oxoacetate is sourced from PubChem (CID 59963891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).