(2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C30H34N4O5 — CID 163392870

About (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 163392870) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 163392870
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(-c2conc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C30H34N4O5/c1-17(2)27(34-14-22-7-5-6-8-24(22)29(34)37)30(38)33-15-23(35)12-26(33)28(36)31-13-21-10-9-20(11-18(21)3)25-16-39-32-19(25)4/h5-11,16-17,23,26-27,35H,12-15H2,1-4H3,(H,31,36)/t23-,26+,27+/m1/s1
• InChIKey: KJAIHWMFLKANME-NPAAKHOSSA-N
• XLogP: 3.22
• TPSA: 115.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 163392870) is (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(-c2conc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O.

What is the InChIKey of (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KJAIHWMFLKANME-NPAAKHOSSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-17(2)27(34-14-22-7-5-6-8-24(22)29(34)37)30(38)33-15-23(35)12-26(33)28(36)31-13-21-10-9-20(11-18(21)3)25-16-39-32-19(25)4/h5-11,16-17,23,26-27,35H,12-15H2,1-4H3,(H,31,36)/t23-,26+,27+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[[2-methyl-4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163392870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).