[1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate

C35H41IN4O10S — CID 90092443

About [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate

[1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate (PubChem CID 90092443) has the molecular formula C35H41IN4O10S and a molecular weight of 836.70 g/mol. Its IUPAC name is [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate.

Molecular Properties

• Compound Name: [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate
• PubChem CID: 90092443
• Molecular Formula: C35H41IN4O10S
• Molecular Weight: 836.70 g/mol
• Exact Mass: 836.16
• IUPAC Name: [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate
• SMILES: COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C(C)(CI)OC(=O)c1ccccc1COC(C)=O
• InChI: InChI=1S/C35H41IN4O10S/c1-21-37-16-29(51-21)33(45)40-28(19-48-5)32(44)39-27(18-47-4)31(43)38-26(15-23-11-7-6-8-12-23)30(42)35(3,20-36)50-34(46)25-14-10-9-13-24(25)17-49-22(2)41/h6-14,16,26-28H,15,17-20H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)
• InChIKey: ONYIXRXALDSAPN-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 188.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.70
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate?

The IUPAC name of [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate (CID 90092443) is [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate.

What is the SMILES notation for [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate?

The canonical SMILES for [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate is COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C(C)(CI)OC(=O)c1ccccc1COC(C)=O.

What is the InChIKey of [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate?

The InChIKey is ONYIXRXALDSAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41IN4O10S/c1-21-37-16-29(51-21)33(45)40-28(19-48-5)32(44)39-27(18-47-4)31(43)38-26(15-23-11-7-6-8-12-23)30(42)35(3,20-36)50-34(46)25-14-10-9-13-24(25)17-49-22(2)41/h6-14,16,26-28H,15,17-20H2,1-5H3,(H,38,43)(H,39,44)(H,40,45).

What are the key properties of [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate?

[1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate has a molecular weight of 836.70 g/mol, XLogP of 2.74, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate is sourced from PubChem (CID 90092443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).