(2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C25H34BrN5O5 — CID 146151058

About (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151058) has the molecular formula C25H34BrN5O5 and a molecular weight of 564.48 g/mol. Its IUPAC name is (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151058
• Molecular Formula: C25H34BrN5O5
• Molecular Weight: 564.48 g/mol
• Exact Mass: 563.17
• IUPAC Name: (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: COc1ccc(Br)cc1C(CO)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
• InChI: InChI=1S/C25H34BrN5O5/c1-25(2,3)22(31-12-18(28-29-31)14-5-6-14)24(35)30-11-16(33)10-20(30)23(34)27-19(13-32)17-9-15(26)7-8-21(17)36-4/h7-9,12,14,16,19-20,22,32-33H,5-6,10-11,13H2,1-4H3,(H,27,34)/t16-,19?,20+,22-/m1/s1
• InChIKey: XLNPQIQMQANTBH-PRRAQMLKSA-N
• XLogP: 2.33
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151058) is (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is COc1ccc(Br)cc1C(CO)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C.

What is the InChIKey of (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is XLNPQIQMQANTBH-PRRAQMLKSA-N. The full InChI is InChI=1S/C25H34BrN5O5/c1-25(2,3)22(31-12-18(28-29-31)14-5-6-14)24(35)30-11-16(33)10-20(30)23(34)27-19(13-32)17-9-15(26)7-8-21(17)36-4/h7-9,12,14,16,19-20,22,32-33H,5-6,10-11,13H2,1-4H3,(H,27,34)/t16-,19?,20+,22-/m1/s1.

What are the key properties of (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 564.48 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).