tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate

C36H42FN5O5S — CID 66697751

About tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate

tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate (PubChem CID 66697751) has the molecular formula C36H42FN5O5S and a molecular weight of 675.83 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate
• PubChem CID: 66697751
• Molecular Formula: C36H42FN5O5S
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.29
• IUPAC Name: tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(N[C@@H](Cc3ccccc3)[C@H](O)C3CC(F)CN3C(=O)OC(C)(C)C)cc(-c3ncco3)c2)n1
• InChI: InChI=1S/C36H42FN5O5S/c1-22-21-48-33(39-22)29-11-8-13-41(29)34(44)25-16-24(32-38-12-14-46-32)17-27(18-25)40-28(15-23-9-6-5-7-10-23)31(43)30-19-26(37)20-42(30)35(45)47-36(2,3)4/h5-7,9-10,12,14,16-18,21,26,28-31,40,43H,8,11,13,15,19-20H2,1-4H3/t26?,28-,29+,30?,31-/m0/s1
• InChIKey: UYBLTDXGZLEDMU-MJCSEYDCSA-N
• XLogP: 6.82
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate (CID 66697751) is tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate is Cc1csc([C@H]2CCCN2C(=O)c2cc(N[C@@H](Cc3ccccc3)[C@H](O)C3CC(F)CN3C(=O)OC(C)(C)C)cc(-c3ncco3)c2)n1.

What is the InChIKey of tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate?

The InChIKey is UYBLTDXGZLEDMU-MJCSEYDCSA-N. The full InChI is InChI=1S/C36H42FN5O5S/c1-22-21-48-33(39-22)29-11-8-13-41(29)34(44)25-16-24(32-38-12-14-46-32)17-27(18-25)40-28(15-23-9-6-5-7-10-23)31(43)30-19-26(37)20-42(30)35(45)47-36(2,3)4/h5-7,9-10,12,14,16-18,21,26,28-31,40,43H,8,11,13,15,19-20H2,1-4H3/t26?,28-,29+,30?,31-/m0/s1.

What are the key properties of tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate?

tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate has a molecular weight of 675.83 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)anilino]-3-phenylpropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66697751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).