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

C33H39IN4O9S — CID 72737716

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

[(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate (PubChem CID 72737716) has the molecular formula C33H39IN4O9S and a molecular weight of 794.66 g/mol. Its IUPAC name is [(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate.

Molecular Properties

• Compound Name: [(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate
• PubChem CID: 72737716
• Molecular Formula: C33H39IN4O9S
• Molecular Weight: 794.66 g/mol
• Exact Mass: 794.15
• IUPAC Name: [(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate
• SMILES: COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@](C)(CI)OC(=O)COc1ccccc1
• InChI: InChI=1S/C33H39IN4O9S/c1-21-35-16-27(48-21)32(43)38-26(18-45-4)31(42)37-25(17-44-3)30(41)36-24(15-22-11-7-5-8-12-22)29(40)33(2,20-34)47-28(39)19-46-23-13-9-6-10-14-23/h5-14,16,24-26H,15,17-20H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)/t24-,25-,26-,33+/m0/s1
• InChIKey: BUHJHYTVLRPBRZ-DXCNDIKUSA-N
• XLogP: 2.44
• TPSA: 171.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.66
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate (CID 72737716) is [(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate.

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

The canonical SMILES for [(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate is COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@](C)(CI)OC(=O)COc1ccccc1.

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

The InChIKey is BUHJHYTVLRPBRZ-DXCNDIKUSA-N. The full InChI is InChI=1S/C33H39IN4O9S/c1-21-35-16-27(48-21)32(43)38-26(18-45-4)31(42)37-25(17-44-3)30(41)36-24(15-22-11-7-5-8-12-22)29(40)33(2,20-34)47-28(39)19-46-23-13-9-6-10-14-23/h5-14,16,24-26H,15,17-20H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)/t24-,25-,26-,33+/m0/s1.

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

[(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate has a molecular weight of 794.66 g/mol, XLogP of 2.44, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate is sourced from PubChem (CID 72737716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).