[(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] 5-acetylsulfanylpentanoate

C32H43IN4O9S2 — CID 72737707

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] 5-acetylsulfanylpentanoate

[(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] 5-acetylsulfanylpentanoate (PubChem CID 72737707) has the molecular formula C32H43IN4O9S2 and a molecular weight of 818.75 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] 5-acetylsulfanylpentanoate.

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] 5-acetylsulfanylpentanoate
• PubChem CID: 72737707
• Molecular Formula: C32H43IN4O9S2
• Molecular Weight: 818.75 g/mol
• Exact Mass: 818.15
• 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] 5-acetylsulfanylpentanoate
• 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)CCCCSC(C)=O
• InChI: InChI=1S/C32H43IN4O9S2/c1-20-34-16-26(48-20)31(43)37-25(18-45-5)30(42)36-24(17-44-4)29(41)35-23(15-22-11-7-6-8-12-22)28(40)32(3,19-33)46-27(39)13-9-10-14-47-21(2)38/h6-8,11-12,16,23-25H,9-10,13-15,17-19H2,1-5H3,(H,35,41)(H,36,42)(H,37,43)/t23-,24-,25-,32+/m0/s1
• InChIKey: IGXYPISOAUHHAQ-RVMAYGNISA-N
• XLogP: 2.81
• TPSA: 179.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.75
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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] 5-acetylsulfanylpentanoate?

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] 5-acetylsulfanylpentanoate (CID 72737707) 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] 5-acetylsulfanylpentanoate.

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] 5-acetylsulfanylpentanoate?

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] 5-acetylsulfanylpentanoate 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)CCCCSC(C)=O.

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] 5-acetylsulfanylpentanoate?

The InChIKey is IGXYPISOAUHHAQ-RVMAYGNISA-N. The full InChI is InChI=1S/C32H43IN4O9S2/c1-20-34-16-26(48-20)31(43)37-25(18-45-5)30(42)36-24(17-44-4)29(41)35-23(15-22-11-7-6-8-12-22)28(40)32(3,19-33)46-27(39)13-9-10-14-47-21(2)38/h6-8,11-12,16,23-25H,9-10,13-15,17-19H2,1-5H3,(H,35,41)(H,36,42)(H,37,43)/t23-,24-,25-,32+/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] 5-acetylsulfanylpentanoate?

[(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] 5-acetylsulfanylpentanoate has a molecular weight of 818.75 g/mol, XLogP of 2.81, 21 rotatable bonds, 3 hydrogen bond donors, and 12 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] 5-acetylsulfanylpentanoate is sourced from PubChem (CID 72737707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).