diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate

C37H45N5O8 — CID 135480292

About diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate (PubChem CID 135480292) has the molecular formula C37H45N5O8 and a molecular weight of 687.79 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate
• PubChem CID: 135480292
• Molecular Formula: C37H45N5O8
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.33
• IUPAC Name: diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate
• SMILES: CCOC(=O)CC[C@H](NC(=O)c1ccc(CCc2cn(Cc3ccc(OC)cc3)c3nc(NC(=O)C(C)(C)C)[nH]c(=O)c23)cc1)C(=O)OCC
• InChI: InChI=1S/C37H45N5O8/c1-7-49-29(43)20-19-28(34(46)50-8-2)38-32(44)25-14-9-23(10-15-25)11-16-26-22-42(21-24-12-17-27(48-6)18-13-24)31-30(26)33(45)40-36(39-31)41-35(47)37(3,4)5/h9-10,12-15,17-18,22,28H,7-8,11,16,19-21H2,1-6H3,(H,38,44)(H2,39,40,41,45,47)/t28-/m0/s1
• InChIKey: DQKJHRFSBIPVBE-NDEPHWFRSA-N
• XLogP: 4.56
• TPSA: 170.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate (CID 135480292) is diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(CCc2cn(Cc3ccc(OC)cc3)c3nc(NC(=O)C(C)(C)C)[nH]c(=O)c23)cc1)C(=O)OCC.

What is the InChIKey of diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate?

The InChIKey is DQKJHRFSBIPVBE-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H45N5O8/c1-7-49-29(43)20-19-28(34(46)50-8-2)38-32(44)25-14-9-23(10-15-25)11-16-26-22-42(21-24-12-17-27(48-6)18-13-24)31-30(26)33(45)40-36(39-31)41-35(47)37(3,4)5/h9-10,12-15,17-18,22,28H,7-8,11,16,19-21H2,1-6H3,(H,38,44)(H2,39,40,41,45,47)/t28-/m0/s1.

What are the key properties of diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate?

diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate has a molecular weight of 687.79 g/mol, XLogP of 4.56, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 135480292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).