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

C36H33N3O6 — CID 11114690

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

2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid (PubChem CID 11114690) has the molecular formula C36H33N3O6 and a molecular weight of 603.68 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid
• PubChem CID: 11114690
• Molecular Formula: C36H33N3O6
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid
• SMILES: COc1ccc(Cn2cccc(NC(=O)[C@H](Cc3ccc(CC(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1
• InChI: InChI=1S/C36H33N3O6/c1-45-29-17-15-26(16-18-29)23-39-19-5-10-31(36(39)44)38-35(43)32(20-24-11-13-25(14-12-24)21-34(41)42)37-33(40)22-28-8-4-7-27-6-2-3-9-30(27)28/h2-19,32H,20-23H2,1H3,(H,37,40)(H,38,43)(H,41,42)/t32-/m0/s1
• InChIKey: OQQWRJKCOLLXFK-YTTGMZPUSA-N
• XLogP: 4.59
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid (CID 11114690) is 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid is COc1ccc(Cn2cccc(NC(=O)[C@H](Cc3ccc(CC(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1.

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

The InChIKey is OQQWRJKCOLLXFK-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H33N3O6/c1-45-29-17-15-26(16-18-29)23-39-19-5-10-31(36(39)44)38-35(43)32(20-24-11-13-25(14-12-24)21-34(41)42)37-33(40)22-28-8-4-7-27-6-2-3-9-30(27)28/h2-19,32H,20-23H2,1H3,(H,37,40)(H,38,43)(H,41,42)/t32-/m0/s1.

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

2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid has a molecular weight of 603.68 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid is sourced from PubChem (CID 11114690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).