(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C31H35N5O5S — CID 138693686

About (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 138693686) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 138693686
• Molecular Formula: C31H35N5O5S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.24
• IUPAC Name: (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CN2C(=O)c3ccccc3C2=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N)C(C)(C)C)cc1
• InChI: InChI=1S/C31H35N5O5S/c1-17-25(42-16-33-17)19-11-9-18(10-12-19)23(15-36-28(39)21-7-5-6-8-22(21)29(36)40)34-27(38)24-13-20(37)14-35(24)30(41)26(32)31(2,3)4/h5-12,16,20,23-24,26,37H,13-15,32H2,1-4H3,(H,34,38)/t20-,23?,24+,26?/m1/s1
• InChIKey: TXMNHXTWLMLPAN-VRJFTUEUSA-N
• XLogP: 2.91
• TPSA: 145.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 138693686) is (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CN2C(=O)c3ccccc3C2=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is TXMNHXTWLMLPAN-VRJFTUEUSA-N. The full InChI is InChI=1S/C31H35N5O5S/c1-17-25(42-16-33-17)19-11-9-18(10-12-19)23(15-36-28(39)21-7-5-6-8-22(21)29(36)40)34-27(38)24-13-20(37)14-35(24)30(41)26(32)31(2,3)4/h5-12,16,20,23-24,26,37H,13-15,32H2,1-4H3,(H,34,38)/t20-,23?,24+,26?/m1/s1.

What are the key properties of (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 589.72 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 138693686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).