[5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate

C29H40IN5O6S — CID 126619801

About [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate

[5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 126619801) has the molecular formula C29H40IN5O6S and a molecular weight of 713.64 g/mol. Its IUPAC name is [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 126619801
• Molecular Formula: C29H40IN5O6S
• Molecular Weight: 713.64 g/mol
• Exact Mass: 713.17
• IUPAC Name: [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)I)C(C)(C)C)c1ccc(-c2scnc2COC(=O)[C@@H](N)C(C)C)cc1
• InChI: InChI=1S/C29H40IN5O6S/c1-15(2)22(31)27(39)41-13-20-23(42-14-32-20)18-9-7-17(8-10-18)16(3)33-25(37)21-11-19(36)12-35(21)26(38)24(29(4,5)6)34-28(30)40/h7-10,14-16,19,21-22,24,36H,11-13,31H2,1-6H3,(H,33,37)(H,34,40)/t16?,19?,21?,22-,24?/m0/s1
• InChIKey: IJQOAGQXOPRRNF-QZCNETIJSA-N
• XLogP: 3.53
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.64
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 126619801) is [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)I)C(C)(C)C)c1ccc(-c2scnc2COC(=O)[C@@H](N)C(C)C)cc1.

What is the InChIKey of [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is IJQOAGQXOPRRNF-QZCNETIJSA-N. The full InChI is InChI=1S/C29H40IN5O6S/c1-15(2)22(31)27(39)41-13-20-23(42-14-32-20)18-9-7-17(8-10-18)16(3)33-25(37)21-11-19(36)12-35(21)26(38)24(29(4,5)6)34-28(30)40/h7-10,14-16,19,21-22,24,36H,11-13,31H2,1-6H3,(H,33,37)(H,34,40)/t16?,19?,21?,22-,24?/m0/s1.

What are the key properties of [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate?

[5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 713.64 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[1-[[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 126619801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).