(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid

C30H38N4O8 — CID 58593793

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 58593793) has the molecular formula C30H38N4O8 and a molecular weight of 582.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 58593793
• Molecular Formula: C30H38N4O8
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.27
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(-c2cc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)c3onc(C)c3n2)cc1
• InChI: InChI=1S/C30H38N4O8/c1-16-23-24(42-33-16)22(14-20(31-23)17-9-11-18(39-8)12-10-17)40-19-13-21(27(36)37)34(15-19)26(35)25(29(2,3)4)32-28(38)41-30(5,6)7/h9-12,14,19,21,25H,13,15H2,1-8H3,(H,32,38)(H,36,37)/t19-,21+,25-/m1/s1
• InChIKey: UTPSAHKNRBVDRX-FZOAFFARSA-N
• XLogP: 4.58
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid (CID 58593793) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid is COc1ccc(-c2cc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)c3onc(C)c3n2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid?

The InChIKey is UTPSAHKNRBVDRX-FZOAFFARSA-N. The full InChI is InChI=1S/C30H38N4O8/c1-16-23-24(42-33-16)22(14-20(31-23)17-9-11-18(39-8)12-10-17)40-19-13-21(27(36)37)34(15-19)26(35)25(29(2,3)4)32-28(38)41-30(5,6)7/h9-12,14,19,21,25H,13,15H2,1-8H3,(H,32,38)(H,36,37)/t19-,21+,25-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 582.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58593793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).