1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate

C32H39N5O7 — CID 156906520

About 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 156906520) has the molecular formula C32H39N5O7 and a molecular weight of 605.69 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 156906520
• Molecular Formula: C32H39N5O7
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.28
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@H]1C[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H39N5O7/c1-31(2,3)21-10-12-23(13-11-21)37(28(39)24-18-43-19-34-24)26(20-9-8-14-33-16-20)27(38)35-22-15-25(29(40)42-7)36(17-22)30(41)44-32(4,5)6/h8-14,16,18-19,22,25-26H,15,17H2,1-7H3,(H,35,38)/t22-,25+,26?/m0/s1
• InChIKey: SZPJNXOUFFTIPR-OTRRWNHKSA-N
• XLogP: 4.42
• TPSA: 144.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate (CID 156906520) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate?

The InChIKey is SZPJNXOUFFTIPR-OTRRWNHKSA-N. The full InChI is InChI=1S/C32H39N5O7/c1-31(2,3)21-10-12-23(13-11-21)37(28(39)24-18-43-19-34-24)26(20-9-8-14-33-16-20)27(38)35-22-15-25(29(40)42-7)36(17-22)30(41)44-32(4,5)6/h8-14,16,18-19,22,25-26H,15,17H2,1-7H3,(H,35,38)/t22-,25+,26?/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 605.69 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-[[2-[4-tert-butyl-N-(1,3-oxazole-4-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 156906520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).