[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate

C27H36IN5O5S — CID 126619802

About [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate

[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate (PubChem CID 126619802) has the molecular formula C27H36IN5O5S and a molecular weight of 669.59 g/mol. Its IUPAC name is [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate.

Molecular Properties

• Compound Name: [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate
• PubChem CID: 126619802
• Molecular Formula: C27H36IN5O5S
• Molecular Weight: 669.59 g/mol
• Exact Mass: 669.15
• IUPAC Name: [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(OC(=O)CCN)CN2C(=O)C(NC(=O)I)C(C)(C)C)cc1
• InChI: InChI=1S/C27H36IN5O5S/c1-15(17-6-8-18(9-7-17)22-16(2)30-14-39-22)31-24(35)20-12-19(38-21(34)10-11-29)13-33(20)25(36)23(27(3,4)5)32-26(28)37/h6-9,14-15,19-20,23H,10-13,29H2,1-5H3,(H,31,35)(H,32,37)
• InChIKey: ULDJYJAHECDNCD-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 143.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate?

The IUPAC name of [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate (CID 126619802) is [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate.

What is the SMILES notation for [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate?

The canonical SMILES for [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(OC(=O)CCN)CN2C(=O)C(NC(=O)I)C(C)(C)C)cc1.

What is the InChIKey of [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate?

The InChIKey is ULDJYJAHECDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36IN5O5S/c1-15(17-6-8-18(9-7-17)22-16(2)30-14-39-22)31-24(35)20-12-19(38-21(34)10-11-29)13-33(20)25(36)23(27(3,4)5)32-26(28)37/h6-9,14-15,19-20,23H,10-13,29H2,1-5H3,(H,31,35)(H,32,37).

What are the key properties of [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate?

[1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate has a molecular weight of 669.59 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(carboniodidoylamino)-3,3-dimethylbutanoyl]-5-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl] 3-aminopropanoate is sourced from PubChem (CID 126619802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).