(2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C27H32N4O4S — CID 170053393

About (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170053393) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170053393
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C=Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C27H32N4O4S/c1-6-20-11-23(35-30-20)24(15(2)3)27(34)31-13-21(32)12-22(31)26(33)29-16(4)18-7-9-19(10-8-18)25-17(5)28-14-36-25/h6-11,14-16,21-22,24,32H,1,12-13H2,2-5H3,(H,29,33)/t16-,21+,22-,24+/m0/s1
• InChIKey: WTNCQUCLCMEFOV-JNTAVDMJSA-N
• XLogP: 4.33
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170053393) is (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WTNCQUCLCMEFOV-JNTAVDMJSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-6-20-11-23(35-30-20)24(15(2)3)27(34)31-13-21(32)12-22(31)26(33)29-16(4)18-7-9-19(10-8-18)25-17(5)28-14-36-25/h6-11,14-16,21-22,24,32H,1,12-13H2,2-5H3,(H,29,33)/t16-,21+,22-,24+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170053393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).