(2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide

C26H26FN5O3S — CID 87496100

About (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 87496100) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 87496100
• Molecular Formula: C26H26FN5O3S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.17
• IUPAC Name: (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: N[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1nc(-c2ccc(C(=O)NC3CC3)cc2)cs1)c1ccccc1
• InChI: InChI=1S/C26H26FN5O3S/c27-18-12-21(32(13-18)25(35)22(28)16-4-2-1-3-5-16)24(34)31-26-30-20(14-36-26)15-6-8-17(9-7-15)23(33)29-19-10-11-19/h1-9,14,18-19,21-22H,10-13,28H2,(H,29,33)(H,30,31,34)/t18-,21-,22+/m0/s1
• InChIKey: XIBQMGZEVKDVSU-YUXAGFNASA-N
• XLogP: 3.28
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide (CID 87496100) is (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide is N[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1nc(-c2ccc(C(=O)NC3CC3)cc2)cs1)c1ccccc1.

What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is XIBQMGZEVKDVSU-YUXAGFNASA-N. The full InChI is InChI=1S/C26H26FN5O3S/c27-18-12-21(32(13-18)25(35)22(28)16-4-2-1-3-5-16)24(34)31-26-30-20(14-36-26)15-6-8-17(9-7-15)23(33)29-19-10-11-19/h1-9,14,18-19,21-22H,10-13,28H2,(H,29,33)(H,30,31,34)/t18-,21-,22+/m0/s1.

What are the key properties of (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 87496100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).