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

C37H35N3O6 — CID 10875839

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

methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetate (PubChem CID 10875839) has the molecular formula C37H35N3O6 and a molecular weight of 617.70 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetate
• PubChem CID: 10875839
• Molecular Formula: C37H35N3O6
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.25
• IUPAC Name: methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(C[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)Nc2cccn(Cc3ccc(OC)cc3)c2=O)cc1
• InChI: InChI=1S/C37H35N3O6/c1-45-30-18-16-27(17-19-30)24-40-20-6-11-32(37(40)44)39-36(43)33(21-25-12-14-26(15-13-25)22-35(42)46-2)38-34(41)23-29-9-5-8-28-7-3-4-10-31(28)29/h3-20,33H,21-24H2,1-2H3,(H,38,41)(H,39,43)/t33-/m0/s1
• InChIKey: MYAQGQPIDYGXEP-XIFFEERXSA-N
• XLogP: 4.68
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetate (CID 10875839) is methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetate is COC(=O)Cc1ccc(C[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)Nc2cccn(Cc3ccc(OC)cc3)c2=O)cc1.

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

The InChIKey is MYAQGQPIDYGXEP-XIFFEERXSA-N. The full InChI is InChI=1S/C37H35N3O6/c1-45-30-18-16-27(17-19-30)24-40-20-6-11-32(37(40)44)39-36(43)33(21-25-12-14-26(15-13-25)22-35(42)46-2)38-34(41)23-29-9-5-8-28-7-3-4-10-31(28)29/h3-20,33H,21-24H2,1-2H3,(H,38,41)(H,39,43)/t33-/m0/s1.

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

methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetate has a molecular weight of 617.70 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetate is sourced from PubChem (CID 10875839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).